An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_471875706363_000 | computation | Reference Data From Materials Project: {formula:CeBi,spaceGroup:Fm-3m,id:mp-23285} |
| RD_471910200931_000 | computation | Reference Data From Materials Project: {formula:Ti2Cr3Sb3O16,spaceGroup:Cm,id:mp-776828} |
| RD_471910308685_000 | computation | Reference Data From Materials Project: {formula:SbPt7,spaceGroup:Fm-3m,id:mp-1030} |
| RD_471923446823_000 | computation | Reference Data From Materials Project: {formula:Gd2V2O7,spaceGroup:P-1,id:mp-769861} |
| RD_471945494662_000 | computation | Reference Data From Materials Project: {formula:Na2DyPCO7,spaceGroup:P2_1/m,id:mp-768141} |
| RD_471945660097_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:R3m,id:mp-34730} |
| RD_471946367379_000 | computation | Reference Data From Materials Project: {formula:Li10Si(PSe6)2,spaceGroup:P1,id:mp-721253} |
| RD_471964004860_000 | computation | Reference Data From Materials Project: {formula:Li3V(PO4)2,spaceGroup:P1,id:mp-763658} |
| RD_471965923856_000 | computation | Reference Data From Materials Project: {formula:TlV3(SeO6)2,spaceGroup:P6_3,id:mp-645272} |
| RD_471979123244_000 | computation | Reference Data From Materials Project: {formula:Bi2Te5Pb2,spaceGroup:P-3m1,id:mp-569044} |
| RD_471986004949_000 | computation | Reference Data From Materials Project: {formula:Cs6Na2Nb6H36O37,spaceGroup:R-3,id:mp-557127} |
| RD_471997332368_000 | computation | Reference Data From Materials Project: {formula:Ca3Ga3Rh2,spaceGroup:Pbnm,id:mp-607230} |
| RD_472012252514_000 | computation | Reference Data From Materials Project: {formula:LiTi2V3O12,spaceGroup:P2_1/c,id:mp-764774} |
| RD_472013413153_000 | computation | Reference Data From Materials Project: {formula:Tb(SiRu)2,spaceGroup:I4/mmm,id:mp-3678} |
| RD_472017619838_000 | computation | Reference Data From Materials Project: {formula:AgAuF4,spaceGroup:I4/mcm,id:mp-16060} |
| RD_472030144117_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764507} |
| RD_472070554282_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:Pc,id:mp-775405} |
| RD_472108565070_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_472138724509_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_449450027872_000 and ClusterEnergyAndForces_3atom_Si__TE_449450027872_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_472141673634_000 | computation | Reference Data From Materials Project: {formula:H2S,spaceGroup:P1,id:mp-33024} |
| RD_472141943471_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:Fm-3m,id:mp-28} |
| RD_472190669936_000 | computation | Reference Data From Materials Project: {formula:Lu5(Si5Ir2)2,spaceGroup:P4/mbm,id:mp-542170} |
| RD_472202938443_000 | computation | Reference Data From Materials Project: {formula:NaGaH8(NF3)2,spaceGroup:Fm-3m,id:mp-865095} |
| RD_472208919245_000 | computation | Reference Data From Materials Project: {formula:CrAs,spaceGroup:P6_3/mmc,id:mp-568565} |
| RD_472215841528_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2OF5,spaceGroup:C2,id:mp-773547} |
| RD_472231734817_000 | computation | Reference Data From Materials Project: {formula:Cr(SO4)2,spaceGroup:R3,id:mp-765763} |
| RD_472235972539_000 | computation | Reference Data From Materials Project: {formula:Ba6Ge25,spaceGroup:P4_132,id:mp-569965} |
| RD_472258637901_000 | computation | Reference Data From Materials Project: {formula:Ho,spaceGroup:Im-3m,id:mp-7236} |
| RD_472264953284_000 | computation | Reference Data From Materials Project: {formula:Ag3RuO4,spaceGroup:P4_122,id:mp-510453} |
| RD_472271551348_000 | computation | Reference Data From Materials Project: {formula:ZrH2,spaceGroup:I4/mmm,id:mp-24286} |
| RD_472284907369_000 | computation | Reference Data From Materials Project: {formula:TcF3,spaceGroup:Cm2m,id:mp-867369} |
| RD_472303281042_000 | computation | Reference Data From Materials Project: {formula:MnSb2F12,spaceGroup:P-1,id:mp-555052} |
| RD_472348328261_000 | computation | Reference Data From Materials Project: {formula:K2Ce(NO3)6,spaceGroup:P-3,id:mp-558886} |
| RD_472358905283_000 | computation | Reference Data From Materials Project: {formula:LiSmSe2,spaceGroup:I4_1/amd,id:mp-35388} |
| RD_472365586971_000 | computation | Reference Data From Materials Project: {formula:Mg2Al4Si5O18,spaceGroup:P1,id:mp-684265} |
| RD_472373450360_000 | computation | Reference Data From Materials Project: {formula:Si4Mo2P4O23,spaceGroup:P-1,id:mp-621864} |
| RD_472394739085_000 | computation | Reference Data From Materials Project: {formula:Co(HO)2,spaceGroup:P-3m1,id:mp-25489} |
| RD_472409131283_000 | computation | Reference Data From Materials Project: {formula:Li2CrCo(PO4)2,spaceGroup:P2_1/m,id:mp-761707} |
| RD_472411624322_000 | computation | Reference Data From Materials Project: {formula:ErPt3,spaceGroup:Pm-3m,id:mp-1913} |
| RD_472421714057_000 | computation | Reference Data From Materials Project: {formula:H18RuC6(SCl)3,spaceGroup:Pna2_1,id:mp-759409} |
| RD_472430835978_000 | computation | Reference Data From Materials Project: {formula:InI,spaceGroup:Ccmm,id:mp-23202} |
| RD_472441623871_000 | computation | Reference Data From Materials Project: {formula:Rb4SnO4,spaceGroup:P-1,id:mp-7118} |
| RD_472443004591_000 | computation | Reference Data From Materials Project: {formula:ThV4O12,spaceGroup:I4_1/acd,id:mp-565447} |
| RD_472450395418_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:C2,id:mp-781049} |
| RD_472454991944_000 | computation | Reference Data From Materials Project: {formula:V3(PO4)4,spaceGroup:P1,id:mp-694629} |
| RD_472460797114_000 | computation | Reference Data From Materials Project: {formula:MnSnPt,spaceGroup:F-43m,id:mp-583030} |
| RD_472481495877_000 | computation | Reference Data From Materials Project: {formula:BaAlSi5N7O2,spaceGroup:Pc,id:mp-706268} |
| RD_472498153871_000 | computation | Reference Data From Materials Project: {formula:Pr3Te4,spaceGroup:I-43d,id:mp-2127} |
| RD_472504821275_000 | computation | Cr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_472522473149_000 | computation | Reference Data From Materials Project: {formula:LiCo6P7O24,spaceGroup:P2_1/m,id:mp-31557} |
| RD_472523881014_000 | computation | Reference Data From Materials Project: {formula:GdO,spaceGroup:F-43m,id:mp-7870} |
| RD_472527194378_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Cr3Co3O16,spaceGroup:P1,id:mp-770043} |
| RD_472530678233_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:P2_1/c,id:mp-684427} |
| RD_472537446964_000 | computation | Reference Data From Materials Project: {formula:Eu(CuGe)2,spaceGroup:I4/mmm,id:mp-3557} |
| RD_472578990266_000 | computation | Reference Data From Materials Project: {formula:ErPaTc2,spaceGroup:Fm-3m,id:mp-863734} |
| RD_472605858512_000 | computation | Reference Data From Materials Project: {formula:Tb6In23Pt12,spaceGroup:C2/m,id:mp-680468} |
| RD_472607176806_000 | computation | Reference Data From Materials Project: {formula:Ni5(PO4)4,spaceGroup:P-1,id:mp-32329} |
| RD_472611980212_000 | computation | Reference Data From Materials Project: {formula:NdCo5,spaceGroup:P6/mmm,id:mp-569} |
| RD_472624581639_000 | computation | Reference Data From Materials Project: {formula:Na2SO4,spaceGroup:P-3m1,id:mp-22424} |
| RD_472649467749_000 | computation | Reference Data From Materials Project: {formula:Ba3LiRu2O9,spaceGroup:P6_3/mmc,id:mp-542122} |
| RD_472658085889_000 | computation | Reference Data From Materials Project: {formula:Mn2AlW,spaceGroup:Fm-3m,id:mp-864990} |
| RD_472664831549_000 | computation | Reference Data From Materials Project: {formula:CaCd2,spaceGroup:Imma,id:mp-1444} |
| RD_472670249797_000 | computation | Reference Data From Materials Project: {formula:V3Ru,spaceGroup:Fm-3m,id:mp-865382} |
| RD_472705941990_000 | computation | Reference Data From Materials Project: {formula:YbCuSb,spaceGroup:P6_3/mmc,id:mp-9439} |
| RD_472711687289_000 | computation | Reference Data From Materials Project: {formula:Li2V3CuO8,spaceGroup:P2_12_12_1,id:mp-775553} |
| RD_472746095103_000 | computation | Reference Data From Materials Project: {formula:Ni2(SO4)3,spaceGroup:P2_1/c,id:mp-779766} |
| RD_472752190557_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pna2_1,id:mp-761551} |
| RD_472760599995_000 | computation | FeN in AFLOW crystal prototype A2B_mC18_12_ij_ah. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_472774921449_000 | computation | Reference Data From Materials Project: {formula:Tl2SiF6,spaceGroup:Fm-3m,id:mp-5033} |
| RD_472804418942_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_472838745347_000 | computation | Reference Data From Materials Project: {formula:CaCl2,spaceGroup:Pmnb,id:mp-571627} |
| RD_472845521460_000 | computation | Reference Data From Materials Project: {formula:H11C10NO8,spaceGroup:Pbnb,id:mp-560961} |
| RD_472869070725_000 | computation | Reference Data From Materials Project: {formula:HfV2O7,spaceGroup:Pa3,id:mp-505679} |
| RD_472911955818_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:C2,id:mp-851064} |
| RD_472934311177_000 | computation | Reference Data From Materials Project: {formula:VHO2,spaceGroup:Pbnm,id:mp-626787} |
| RD_472943896421_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_3,id:mp-761702} |
| RD_472957970717_000 | computation | Reference Data From Materials Project: {formula:CeCoSb3,spaceGroup:Pbma,id:mp-568089} |
| RD_472962337828_000 | computation | Reference Data From Materials Project: {formula:CrOF,spaceGroup:Pbnm,id:mp-766803} |
| RD_472986717640_000 | computation | Reference Data From Materials Project: {formula:MgGeH12(OF)6,spaceGroup:P2_1/c,id:mp-541747} |
| RD_473004371613_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_580715205790_000 and ClusterEnergyAndForces_3atom_Si__TE_580715205790_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_473009280055_000 | computation | Reference Data From Materials Project: {formula:Hf,spaceGroup:Fm-3m,id:mp-8640} |
| RD_473009939973_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:P2_1/c,id:mp-850937} |
| RD_473016549517_000 | computation | Reference Data From Materials Project: {formula:CaReBi,spaceGroup:F-43m,id:mp-631458} |
| RD_473019979454_000 | computation | Reference Data From Materials Project: {formula:Zn2Si3Pb4SO15,spaceGroup:P2_1,id:mp-559184} |
| RD_473052279067_000 | computation | Reference Data From Materials Project: {formula:Ho3ScO6,spaceGroup:R-3,id:mp-13840} |
| RD_473054388483_000 | computation | Reference Data From Materials Project: {formula:Rb2MnH2OF5,spaceGroup:Cmcm,id:mp-25565} |
| RD_473105368695_000 | computation | Reference Data From Materials Project: {formula:HfGaIr2,spaceGroup:Fm-3m,id:mp-865998} |
| RD_473123107622_000 | computation | Reference Data From Materials Project: {formula:Cd4Sb2I3,spaceGroup:Pa3,id:mp-29044} |
| RD_473126731818_000 | computation | Reference Data From Materials Project: {formula:V3NiO8,spaceGroup:P1,id:mp-771790} |
| RD_473131791720_000 | computation | Reference Data From Materials Project: {formula:Zr3(VGa2)2,spaceGroup:Pmcn,id:mp-567368} |
| RD_473150429296_000 | computation | Reference Data From Materials Project: {formula:NbSiIr,spaceGroup:Pmnb,id:mp-21248} |
| RD_473164099311_000 | computation | Reference Data From Materials Project: {formula:Na7Cu7O13,spaceGroup:P1,id:mp-757403} |
| RD_473172607042_000 | computation | Reference Data From Materials Project: {formula:Mn2P4O13,spaceGroup:C2/c,id:mp-770535} |
| RD_473184107483_000 | computation | Reference Data From Materials Project: {formula:Tm6WO12,spaceGroup:R-3,id:mp-769906} |
| RD_473186534838_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe5(BO3)6,spaceGroup:Cm,id:mp-774349} |
| RD_473192232580_000 | computation | Reference Data From Materials Project: {formula:YbHg6As4Br7,spaceGroup:Pa3,id:mp-567301} |
| RD_473193031105_000 | computation | Reference Data From Materials Project: {formula:As3HO6,spaceGroup:P2_1/c,id:mp-626378} |
| RD_473268368139_000 | computation | Reference Data From Materials Project: {formula:KBF4,spaceGroup:Pmcn,id:mp-4929} |
| RD_473274330470_000 | computation | Reference Data From Materials Project: {formula:AgNO3,spaceGroup:Pbca,id:mp-638686} |
| RD_473292698864_000 | computation | Reference Data From Materials Project: {formula:CaAg2,spaceGroup:Imcm,id:mp-13270} |
| RD_473319230479_000 | computation | Reference Data From Materials Project: {formula:K4Ge2Au7,spaceGroup:R-3m,id:mp-9201} |
| RD_473323713821_000 | computation | Reference Data From Materials Project: {formula:K3HgN5O11,spaceGroup:Pcmn,id:mp-6569} |
| RD_473325990197_000 | computation | Reference Data From Materials Project: {formula:Li3Si2Bi3O10,spaceGroup:Pc,id:mp-757200} |
| RD_473331660131_000 | computation | Reference Data From Materials Project: {formula:TbH2,spaceGroup:Fm-3m,id:mp-24724} |
| RD_473337057776_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_473349201494_000 | computation | Reference Data From Materials Project: {formula:PH3O4,spaceGroup:P2_1/c,id:mp-626464} |
| RD_473353636012_000 | computation | Reference Data From Materials Project: {formula:Ho2(WO4)3,spaceGroup:P2_1/c,id:mp-772566} |
| RD_473365371020_000 | computation | CoTi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_473371099937_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626291} |
| RD_473412620445_000 | computation | FeSi in AFLOW crystal prototype AB2_tP3_123_a_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_473418790541_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_473449454790_000 | computation | Reference Data From Materials Project: {formula:BeAlIr2,spaceGroup:Fm-3m,id:mp-865966} |
| RD_473456992125_000 | computation | Reference Data From Materials Project: {formula:Li2InIr,spaceGroup:Fm-3m,id:mp-567200} |
| RD_473467572359_000 | computation | Reference Data From Materials Project: {formula:CaAl4Si2(HO6)2,spaceGroup:Cc,id:mp-24469} |
| RD_473476323987_000 | computation | Reference Data From Materials Project: {formula:CoAs,spaceGroup:P6_3/mmc,id:mp-15679} |
| RD_473490657394_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P-1,id:mp-764429} |
| RD_473490732209_000 | computation | Reference Data From Materials Project: {formula:Ca2Sb,spaceGroup:I4/mmm,id:mp-9925} |
| RD_473547469192_000 | computation | Reference Data From Materials Project: {formula:ErHg,spaceGroup:Pm-3m,id:mp-2468} |
| RD_473561029191_000 | computation | Reference Data From Materials Project: {formula:Na2Ca6Mg7Fe(SiO3)16,spaceGroup:C2,id:mp-745155} |
| RD_473567263582_000 | computation | Reference Data From Materials Project: {formula:YCo4B,spaceGroup:P6/mmm,id:mp-10463} |
| RD_473588792558_000 | computation | Reference Data From Materials Project: {formula:WN2,spaceGroup:P3_121,id:mp-754629} |
| RD_473604385349_000 | computation | Reference Data From Materials Project: {formula:CaCoAsHO5,spaceGroup:P2_12_12_1,id:mp-510721} |
| RD_473607742825_000 | computation | Reference Data From Materials Project: {formula:Na6CdCl8,spaceGroup:Fm-3m,id:mp-28022} |
| RD_473608260608_000 | computation | Reference Data From Materials Project: {formula:Ba3CaIr2O9,spaceGroup:P-3m1,id:mp-13369} |
| RD_473610006598_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:Pm-3m,id:mp-567589} |
| RD_473613276817_000 | computation | Reference Data From Materials Project: {formula:Sr8Mg3Fe(MoO6)4,spaceGroup:I4/m,id:mp-744025} |
| RD_473660428830_000 | computation | Reference Data From Materials Project: {formula:Li2V3FeO8,spaceGroup:Cm,id:mp-771747} |
| RD_473682473928_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C222_1,id:mp-4051} |
| RD_473686114955_000 | computation | Reference Data From Materials Project: {formula:Mn4Ge6Ir7,spaceGroup:Im-3m,id:mp-20246} |
| RD_473687591570_000 | computation | Reference Data From Materials Project: {formula:VP2,spaceGroup:C2/m,id:mp-9923} |
| RD_473713850793_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-777726} |
| RD_473714533871_000 | computation | Reference Data From Materials Project: {formula:KFeF3,spaceGroup:Pm-3m,id:mp-556891} |
| RD_473716033845_000 | computation | Reference Data From Materials Project: {formula:Co7O12,spaceGroup:C2,id:mp-771737} |
| RD_473726735539_000 | computation | Reference Data From Materials Project: {formula:TiCd,spaceGroup:P4/nmm,id:mp-30500} |
| RD_473735465402_000 | computation | Reference Data From Materials Project: {formula:PrGa2,spaceGroup:P6/mmm,id:mp-668} |
| RD_473745279083_000 | computation | Reference Data From Materials Project: {formula:As5Pb3S10,spaceGroup:P2_1,id:mp-667418} |
| RD_473763344976_000 | computation | Reference Data From Materials Project: {formula:Nb12TlTe16,spaceGroup:P-6,id:mp-685216} |
| RD_473768198183_000 | computation | Reference Data From Materials Project: {formula:Ca4Si3Pd4,spaceGroup:C2/c,id:mp-17185} |
| RD_473771004025_000 | computation | Reference Data From Materials Project: {formula:TlFeO2,spaceGroup:Fd-3m,id:mp-18828} |
| RD_473771834389_000 | computation | Reference Data From Materials Project: {formula:CeMnSbO,spaceGroup:P4/nmm,id:mp-542723} |
| RD_473784196720_000 | computation | Reference Data From Materials Project: {formula:SmCoSb3,spaceGroup:Pbma,id:mp-569163} |
| RD_473790486745_000 | computation | Reference Data From Materials Project: {formula:Nd5As2ClO10,spaceGroup:C2/m,id:mp-558340} |
| RD_473810587530_000 | computation | Reference Data From Materials Project: {formula:TlAu(CN)2,spaceGroup:Pcnb,id:mp-569173} |
| RD_473817175325_000 | computation | Reference Data From Materials Project: {formula:LiV3O5F3,spaceGroup:Cc,id:mp-764754} |
| RD_473825454722_000 | computation | Reference Data From Materials Project: {formula:Sr2Pr2MnCuO8,spaceGroup:P-1,id:mp-697818} |
| RD_473847422378_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P-1,id:mp-777149} |
| RD_473851384608_000 | computation | Reference Data From Materials Project: {formula:SnI2,spaceGroup:C2/m,id:mp-27194} |
| RD_473857800016_000 | computation | Reference Data From Materials Project: {formula:K5Au(IO)2,spaceGroup:Pmcb,id:mp-558332} |
| RD_473865042829_000 | computation | Reference Data From Materials Project: {formula:ZrGaAu,spaceGroup:P-6m2,id:mp-12951} |
| RD_473881520111_000 | computation | AlN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_473893908864_000 | computation | Reference Data From Materials Project: {formula:Mg16Si8HO32,spaceGroup:P1,id:mp-707516} |
| RD_473896537764_000 | computation | Reference Data From Materials Project: {formula:Ba6HfO8,spaceGroup:Fm-3m,id:mp-755610} |
| RD_473912813808_000 | computation | Reference Data From Materials Project: {formula:Li6Br3N,spaceGroup:Fm-3m,id:mp-27508} |
| RD_473929589657_000 | computation | Reference Data From Materials Project: {formula:La2SiO5,spaceGroup:C2/c,id:mp-752717} |
| RD_473946246053_000 | computation | Reference Data From Materials Project: {formula:Ta6Fe16Si7,spaceGroup:Fm-3m,id:mp-542996} |
| RD_473962740655_000 | computation | Reference Data From Materials Project: {formula:Co2SbTe,spaceGroup:P-6m2,id:mp-675568} |
| RD_473973300539_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:Pmnb,id:mp-12441} |
| RD_473974069668_000 | computation | Reference Data From Materials Project: {formula:Eu3(Cu2Sn)4,spaceGroup:P6_3mc,id:mp-11638} |
| RD_473997301285_000 | computation | Reference Data From Materials Project: {formula:Li2Si3NiO8,spaceGroup:P4_332,id:mp-767953} |
| RD_473999807206_000 | computation | Reference Data From Materials Project: {formula:Na8Bi5O14,spaceGroup:P-1,id:mp-773826} |
| RD_474007418387_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P2_1,id:mp-767230} |
| RD_474013517977_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2I9,spaceGroup:P-3m1,id:mp-541014} |
| RD_474044658455_000 | computation | Reference Data From Materials Project: {formula:K3AlH6,spaceGroup:I4/mmm,id:mp-23697} |
| RD_474047521004_000 | computation | Ga in AFLOW crystal prototype A_oC40_63_2cf3g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_474054376891_000 | computation | Reference Data From Materials Project: {formula:RbNd(PO3)4,spaceGroup:C2/c,id:mp-17661} |
| RD_474068004527_000 | computation | Reference Data From Materials Project: {formula:LiCoH24C8(N2O3)4,spaceGroup:P-3m1,id:mp-600348} |
| RD_474080236699_000 | computation | Reference Data From Materials Project: {formula:BPt,spaceGroup:P6_3/mmc,id:mp-2192} |
| RD_474090776103_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P2_1/c,id:mp-19033} |
| RD_474091914233_000 | computation | Reference Data From Materials Project: {formula:MgI2,spaceGroup:P-3m1,id:mp-23205} |
| RD_474105474004_000 | computation | Reference Data From Materials Project: {formula:MgNi2Sb,spaceGroup:Fm-3m,id:mp-30773} |
| RD_474107366564_000 | computation | Reference Data From Materials Project: {formula:Li2BiPCO7,spaceGroup:P2_1/m,id:mp-768160} |
| RD_474117696379_000 | computation | Reference Data From Materials Project: {formula:CsCd(PO3)3,spaceGroup:Pmnb,id:mp-13738} |
| RD_474122113544_000 | computation | Reference Data From Materials Project: {formula:DyGaO3,spaceGroup:Pbnm,id:mp-755612} |
| RD_474123704586_000 | computation | Reference Data From Materials Project: {formula:Zr2Bi2O7,spaceGroup:Fd-3m,id:mp-756175} |
| RD_474133567604_000 | computation | Reference Data From Materials Project: {formula:Ca2HfO4,spaceGroup:Pbca,id:mp-752396} |
| RD_474133821565_000 | computation | Reference Data From Materials Project: {formula:CeMg3,spaceGroup:Fm-3m,id:mp-1798} |
| RD_474139441723_000 | computation | Reference Data From Materials Project: {formula:HfSi,spaceGroup:Pmcn,id:mp-1042} |
| RD_474151635302_000 | computation | Reference Data From Materials Project: {formula:K2S2O5,spaceGroup:P2_1/m,id:mp-4264} |
| RD_474151723668_000 | computation | Reference Data From Materials Project: {formula:Dy2V2O7,spaceGroup:Fd-3m,id:mp-642823} |
| RD_474180898456_000 | computation | Reference Data From Materials Project: {formula:Na3Sb,spaceGroup:P6_3/mmc,id:mp-7956} |
| RD_474235564153_000 | computation | Reference Data From Materials Project: {formula:CrSn(PO4)2,spaceGroup:P2_1/m,id:mp-772477} |
| RD_474235602029_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P1,id:mp-849415} |
| RD_474267866093_000 | computation | Reference Data From Materials Project: {formula:TaTiRe2,spaceGroup:Fm-3m,id:mp-867846} |
| RD_474279414641_000 | computation | Reference Data From Materials Project: {formula:Hf3Al3C5,spaceGroup:P6_3/mmc,id:mp-642493} |
| RD_474309099977_000 | computation | Reference Data From Materials Project: {formula:CsCu4Se3,spaceGroup:P4/mmm,id:mp-505198} |
| RD_474343845151_000 | computation | Reference Data From Materials Project: {formula:KZnB(PO4)2,spaceGroup:C2/c,id:mp-554673} |
| RD_474354783050_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ac, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10018) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_474383903572_000 | computation | Reference Data From Materials Project: {formula:Sr5V3ClO12,spaceGroup:P6_3/m,id:mp-705168} |
| RD_474391502345_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:R-3m,id:mp-35925} |
| RD_474398405561_000 | computation | Reference Data From Materials Project: {formula:Co2Mo3N,spaceGroup:P4_132,id:mp-542316} |
| RD_474400115433_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3(OF3)2,spaceGroup:P-1,id:mp-765506} |
| RD_474402772298_000 | computation | Reference Data From Materials Project: {formula:Na2ZnPHO5,spaceGroup:P2_1/c,id:mp-758238} |
| RD_474443180507_000 | computation | Reference Data From Materials Project: {formula:NdInAu2,spaceGroup:Fm-3m,id:mp-568139} |
| RD_474450520090_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:Cmme,id:mp-753425} |
| RD_474451238500_000 | computation | Reference Data From Materials Project: {formula:Cr2FeO4,spaceGroup:Fd-3m,id:mp-24900} |
| RD_474462163652_000 | computation | Reference Data From Materials Project: {formula:Sr2Ru3O10,spaceGroup:C2/m,id:mp-29683} |
| RD_474478574191_000 | computation | Reference Data From Materials Project: {formula:Ni,spaceGroup:Fm-3m,id:mp-23} |
| RD_474493861418_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_807793087235_000 and ClusterEnergyAndForces_5atom_Si__TE_807793087235_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_474531366952_000 | computation | Reference Data From Materials Project: {formula:AgBH8C4(N2F)4,spaceGroup:P-1,id:mp-759882} |
| RD_474556094155_000 | computation | Reference Data From Materials Project: {formula:InAgS2,spaceGroup:P3m1,id:mp-676113} |
| RD_474559234684_000 | computation | Reference Data From Materials Project: {formula:TmB6,spaceGroup:Pm-3m,id:mp-571352} |
| RD_474568636829_000 | computation | Reference Data From Materials Project: {formula:Cu2P2PbO8,spaceGroup:Pbnb,id:mp-582882} |
| RD_474572120187_000 | computation | Reference Data From Materials Project: {formula:Ca10V5Fe15(BiO24)2,spaceGroup:P-1,id:mp-697835} |
| RD_474582444604_000 | computation | Reference Data From Materials Project: {formula:TaTeBr9,spaceGroup:P2_1/m,id:mp-29716} |
| RD_474585292891_000 | computation | Reference Data From Materials Project: {formula:Ba2Na2O3,spaceGroup:P2_1/c,id:mp-752689} |
| RD_474614723865_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5(NiO6)2,spaceGroup:C2,id:mp-762771} |
| RD_474618176248_000 | computation | Reference Data From Materials Project: {formula:Ga2CoO4,spaceGroup:Fd-3m,id:mp-765889} |
| RD_474630108516_000 | computation | Reference Data From Materials Project: {formula:CrBO3,spaceGroup:R-3c,id:mp-19299} |
| RD_474635830998_000 | computation | Reference Data From Materials Project: {formula:RbSm2CuS4,spaceGroup:Cmcm,id:mp-10835} |
| RD_474645312735_000 | computation | Reference Data From Materials Project: {formula:Re,spaceGroup:Fm-3m,id:mp-8642} |
| RD_474647316951_000 | computation | Ce in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_474647336795_000 | computation | Reference Data From Materials Project: {formula:Li8(NiO2)11,spaceGroup:P1,id:mp-762677} |
| RD_474671894715_000 | computation | Reference Data From Materials Project: {formula:TlCrO4,spaceGroup:Pmcn,id:mp-706518} |
| RD_474681091276_000 | computation | Reference Data From Materials Project: {formula:Li3Sn2(PO4)3,spaceGroup:R-3,id:mp-585408} |
| RD_474683886415_000 | computation | Reference Data From Materials Project: {formula:CaNb2P2O11,spaceGroup:C2/c,id:mp-557786} |
| RD_474687944738_000 | computation | Reference Data From Materials Project: {formula:Ba(AgGe)2,spaceGroup:I4/mmm,id:mp-13910} |
| RD_474703758803_000 | computation | Reference Data From Materials Project: {formula:RbSn2Br5,spaceGroup:I4/mcm,id:mp-567780} |
| RD_474713706851_000 | computation | Reference Data From Materials Project: {formula:CsNO3,spaceGroup:P3_1,id:mp-561851} |
| RD_474768366310_000 | computation | Reference Data From Materials Project: {formula:LiFe2P3O13,spaceGroup:P-1,id:mp-697808} |
| RD_474778989077_000 | computation | Reference Data From Materials Project: {formula:FeCu2Sn,spaceGroup:Fm-3m,id:mp-21865} |
| RD_474783445816_000 | computation | Reference Data From Materials Project: {formula:Na11Mn13O32,spaceGroup:C2/m,id:mp-765766} |
| RD_474791435255_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1/c,id:mp-758780} |
| RD_474803606465_000 | computation | Reference Data From Materials Project: {formula:ThZnRh2,spaceGroup:Fm-3m,id:mp-865761} |
| RD_474808206776_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pna2_1,id:mp-761559} |
| RD_474840790165_000 | computation | Reference Data From Materials Project: {formula:UPS,spaceGroup:P4/nmm,id:mp-4450} |
| RD_474863080666_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3V3O12,spaceGroup:P-1,id:mp-763640} |
| RD_474920943036_000 | computation | Reference Data From Materials Project: {formula:TbSnPd2,spaceGroup:Fm-3m,id:mp-5385} |
| RD_474941897776_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_1/c,id:mp-777679} |
| RD_474956230632_000 | computation | Reference Data From Materials Project: {formula:Li4NbIn3(PO4)6,spaceGroup:Pc,id:mp-781789} |
| RD_474967724497_000 | computation | Reference Data From Materials Project: {formula:NaZrCuS3,spaceGroup:Cmcm,id:mp-9107} |
| RD_474968616256_000 | computation | Reference Data From Materials Project: {formula:Li4CoNi5O12,spaceGroup:C2,id:mp-772703} |
| RD_474968838740_000 | computation | CoTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_474976932016_000 | computation | Reference Data From Materials Project: {formula:LiSbF4,spaceGroup:P1,id:mp-760014} |
| RD_474983481690_000 | computation | Reference Data From Materials Project: {formula:KPdF3,spaceGroup:Pm-3m,id:mp-9061} |
| RD_474995540675_000 | computation | Reference Data From Materials Project: {formula:Re3Se4Br,spaceGroup:P2_1/c,id:mp-624200} |
| RD_474998895094_000 | computation | Reference Data From Materials Project: {formula:VRu,spaceGroup:Pm-3m,id:mp-1395} |
| RD_475028361442_000 | computation | Reference Data From Materials Project: {formula:VPPbO6,spaceGroup:Pnam,id:mp-578773} |
| RD_475032747682_000 | computation | Reference Data From Materials Project: {formula:Rb5(WO3)18,spaceGroup:P6/mmm,id:mp-705830} |
| RD_475040831377_000 | computation | Reference Data From Materials Project: {formula:KZrSnF7,spaceGroup:Pnmb,id:mp-556631} |
| RD_475046016687_000 | computation | Reference Data From Materials Project: {formula:ScZn3,spaceGroup:P6_3/mmc,id:mp-862260} |
| RD_475050728053_000 | computation | Reference Data From Materials Project: {formula:PrSn3,spaceGroup:Pm-3m,id:mp-376} |
| RD_475059601852_000 | computation | Reference Data From Materials Project: {formula:Ni3(AsO4)2,spaceGroup:P2_1/c,id:mp-19519} |
| RD_475069640727_000 | computation | Reference Data From Materials Project: {formula:CaHClO,spaceGroup:P6_3mc,id:mp-642725} |
| RD_475082453548_000 | computation | Reference Data From Materials Project: {formula:Nb8Tl8O25,spaceGroup:Cm,id:mp-758350} |
| RD_475102632721_000 | computation | Reference Data From Materials Project: {formula:KPrO2,spaceGroup:R-3m,id:mp-4519} |
| RD_475137977321_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2VO6,spaceGroup:C2/m,id:mp-868760} |
| RD_475139731704_000 | computation | Reference Data From Materials Project: {formula:MnNi,spaceGroup:Pm-3m,id:mp-11500} |
| RD_475141452883_000 | computation | Reference Data From Materials Project: {formula:LiNi4(PO4)3,spaceGroup:P-1,id:mp-863906} |
| RD_475157058192_000 | computation | Reference Data From Materials Project: {formula:Ce5Ir4,spaceGroup:Pnam,id:mp-680536} |
| RD_475176440299_000 | computation | NiTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_475181599220_000 | computation | Reference Data From Materials Project: {formula:Rb2O3,spaceGroup:I-43d,id:mp-2571} |
| RD_475240717031_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:C2,id:mp-697764} |
| RD_475241116494_000 | computation | Reference Data From Materials Project: {formula:MnSbIr,spaceGroup:F-43m,id:mp-10154} |
| RD_475250362163_000 | computation | Reference Data From Materials Project: {formula:Pr2PbS4,spaceGroup:I-42d,id:mp-675638} |
| RD_475253440324_000 | computation | Reference Data From Materials Project: {formula:K(Mo6S7)2,spaceGroup:P-31c,id:mp-560296} |
| RD_475259813752_000 | computation | Reference Data From Materials Project: {formula:Li5La3Nb2O12,spaceGroup:P1,id:mp-761986} |
| RD_475259833231_000 | computation | Reference Data From Materials Project: {formula:Mn3FeO8,spaceGroup:P6_3mc,id:mp-773229} |
| RD_475261071742_000 | computation | Reference Data From Materials Project: {formula:Cu2Bi8Pb6S19,spaceGroup:P-1,id:mp-669445} |
| RD_475285659955_000 | computation | Reference Data From Materials Project: {formula:CeFeO3,spaceGroup:Pm-3m,id:mp-865008} |
| RD_475298761015_000 | computation | Reference Data From Materials Project: {formula:Mg2H2O3,spaceGroup:P-3m1,id:mp-30244} |
| RD_475307672318_000 | computation | Reference Data From Materials Project: {formula:SrH6C2S2N2O3,spaceGroup:P2_1/c,id:mp-707312} |
| RD_475309347830_000 | computation | Reference Data From Materials Project: {formula:SrMoO3,spaceGroup:Pm-3m,id:mp-18747} |
| RD_475349042677_000 | computation | Reference Data From Materials Project: {formula:KB(CN)4,spaceGroup:I4_1/a,id:mp-574060} |
| RD_475371889828_000 | computation | Reference Data From Materials Project: {formula:HOs7C20O19,spaceGroup:P2_1/c,id:mp-720532} |
| RD_475392353367_000 | computation | Reference Data From Materials Project: {formula:ScNiP,spaceGroup:Pmnb,id:mp-10240} |
| RD_475403802076_000 | computation | Reference Data From Materials Project: {formula:Nb3Se5Cl7,spaceGroup:P2_1/m,id:mp-540615} |
| RD_475434079822_000 | computation | Reference Data From Materials Project: {formula:Li2CoCuO4,spaceGroup:I-4m2,id:mp-775052} |
| RD_475464667917_000 | computation | Reference Data From Materials Project: {formula:KMn(SeO4)2,spaceGroup:P-1,id:mp-565648} |
| RD_475468627862_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P2_1,id:mp-773528} |
| RD_475527920118_000 | computation | Reference Data From Materials Project: {formula:Sr3YI9,spaceGroup:Pc,id:mp-771936} |
| RD_475529831133_000 | computation | Reference Data From Materials Project: {formula:Rb5Mo18S19,spaceGroup:R-3,id:mp-669350} |
| RD_475536923798_000 | computation | CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh (Cr23C6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_475550558581_000 | computation | Reference Data From Materials Project: {formula:NdO,spaceGroup:Fm-3m,id:mp-754545} |
| RD_475561151492_000 | computation | Reference Data From Materials Project: {formula:Pr(ZnP)3,spaceGroup:P6_3/mmc,id:mp-10333} |
| RD_475561230091_000 | computation | Reference Data From Materials Project: {formula:Cu2H10C6S3N4,spaceGroup:P2_1/c,id:mp-555729} |
| RD_475572400229_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnIr,spaceGroup:Fm-3m,id:mp-867233} |
| RD_475577452747_000 | computation | Reference Data From Materials Project: {formula:US,spaceGroup:Fm-3m,id:mp-2423} |
| RD_475591312552_000 | computation | Reference Data From Materials Project: {formula:LiV3O8,spaceGroup:P2_1/m,id:mp-540700} |
| RD_475602224534_000 | computation | Reference Data From Materials Project: {formula:VXe2F17,spaceGroup:P2_1/c,id:mp-560168} |
| RD_475614129677_000 | computation | Reference Data From Materials Project: {formula:SbTe2F6,spaceGroup:P-1,id:mp-754462} |
| RD_475633449588_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2CrNi3(PO4)6,spaceGroup:P1,id:mp-775171} |
| RD_475634626785_000 | computation | Reference Data From Materials Project: {formula:LiV2(OF)3,spaceGroup:P1,id:mp-782821} |
| RD_475648951674_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-764881} |
| RD_475650796282_000 | computation | Reference Data From Materials Project: {formula:TaPbBr,spaceGroup:F-43m,id:mp-631423} |
| RD_475654616625_000 | computation | Reference Data From Materials Project: {formula:SrTe,spaceGroup:Fm-3m,id:mp-1958} |
| RD_475654769634_000 | computation | Reference Data From Materials Project: {formula:UAl3,spaceGroup:Pm-3m,id:mp-1723} |
| RD_475696884371_000 | computation | Reference Data From Materials Project: {formula:Li2U4W4O25,spaceGroup:C2/c,id:mp-566621} |
| RD_475705467377_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_475713964952_000 | computation | Reference Data From Materials Project: {formula:SmMgIn,spaceGroup:P-62m,id:mp-21456} |
| RD_475745914341_000 | computation | Reference Data From Materials Project: {formula:Co6OF11,spaceGroup:C2mm,id:mp-849357} |
| RD_475757954125_000 | computation | Reference Data From Materials Project: {formula:Lu2PdO4,spaceGroup:Cmce,id:mp-17662} |
| RD_475758472231_000 | computation | Reference Data From Materials Project: {formula:Co3Bi(CO)9,spaceGroup:P6_3mc,id:mp-617237} |
| RD_475767230254_000 | computation | Reference Data From Materials Project: {formula:CsBSe3,spaceGroup:P2_1/c,id:mp-573358} |
| RD_475770946012_000 | computation | Reference Data From Materials Project: {formula:Sn4Pd,spaceGroup:Ccce,id:mp-2128} |
| RD_475794697789_000 | computation | Reference Data From Materials Project: {formula:ErSnRh,spaceGroup:P-62m,id:mp-31298} |
| RD_475801216707_000 | computation | Reference Data From Materials Project: {formula:CaCdAu,spaceGroup:Pmnb,id:mp-569628} |
| RD_475821777453_000 | computation | Reference Data From Materials Project: {formula:UVO5,spaceGroup:Pcmb,id:mp-25721} |
| RD_475822817193_000 | computation | Reference Data From Materials Project: {formula:Te2Ir,spaceGroup:Pa3,id:mp-10844} |
| RD_475832871624_000 | computation | Reference Data From Materials Project: {formula:PNF2,spaceGroup:P2_1/c,id:mp-31489} |
| RD_475837851985_000 | computation | Reference Data From Materials Project: {formula:CuH6(SeO4)2,spaceGroup:P2_1/c,id:mp-733650} |
| RD_475857632778_000 | computation | Reference Data From Materials Project: {formula:Ba2LaCl7,spaceGroup:P2_1/c,id:mp-772955} |
| RD_475858152677_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pnma,id:mp-761468} |
| RD_475868561827_000 | computation | Reference Data From Materials Project: {formula:Fe3CoCu2(PO4)6,spaceGroup:R3,id:mp-763121} |
| RD_475869317830_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:Pn2_1a,id:mp-765022} |
| RD_475895243634_000 | computation | Reference Data From Materials Project: {formula:CaH2CO4,spaceGroup:P3_1,id:mp-560832} |
| RD_475897867927_000 | computation | Reference Data From Materials Project: {formula:TiCu,spaceGroup:Pm-3m,id:mp-11364} |
| RD_475901158693_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:Pm-3m,id:mp-567597} |
| RD_475907331887_000 | computation | Reference Data From Materials Project: {formula:SmMg2Ag,spaceGroup:Fm-3m,id:mp-11235} |
| RD_475909549879_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:Cc,id:mp-626260} |
| RD_475912727274_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-774118} |
| RD_475950342502_000 | computation | Reference Data From Materials Project: {formula:Be2Re,spaceGroup:P6_3/mmc,id:mp-11275} |
| RD_475950627866_000 | computation | Reference Data From Materials Project: {formula:Li(BH)5,spaceGroup:P6_422,id:mp-941221} |
| RD_475963503296_000 | computation | Reference Data From Materials Project: {formula:HfAlPd2,spaceGroup:Fm-3m,id:mp-16501} |
| RD_475980634582_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)4,spaceGroup:P2_1/c,id:mp-759278} |
| RD_475990519867_000 | computation | Reference Data From Materials Project: {formula:Mn3V(PO4)4,spaceGroup:Pm,id:mp-771799} |
| RD_476013561980_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:C2/m,id:mp-770031} |
| RD_476015905298_000 | computation | Reference Data From Materials Project: {formula:SiCu2S3,spaceGroup:P31m,id:mp-561468} |
| RD_476049840724_000 | computation | Reference Data From Materials Project: {formula:CaMgUH24C3O23,spaceGroup:P2_1/m,id:mp-720999} |
| RD_476070924393_000 | computation | Reference Data From Materials Project: {formula:Cr8Bi4O29,spaceGroup:P-1,id:mp-744682} |
| RD_476097597904_000 | computation | Reference Data From Materials Project: {formula:ThP,spaceGroup:Fm-3m,id:mp-931} |
| RD_476104510879_000 | computation | Reference Data From Materials Project: {formula:SnSe2,spaceGroup:P-3m1,id:mp-665} |
| RD_476124281724_000 | computation | Reference Data From Materials Project: {formula:K(CoO2)2,spaceGroup:Pmnm,id:mp-763792} |
| RD_476145810908_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)2,spaceGroup:C2/c,id:mp-767192} |
| RD_476159727021_000 | computation | Reference Data From Materials Project: {formula:Rb2Mn3Se4,spaceGroup:Icma,id:mp-4052} |
| RD_476162718645_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:C2/c,id:mp-35929} |
| RD_476186506188_000 | computation | Reference Data From Materials Project: {formula:Na3AlAs2,spaceGroup:Imcb,id:mp-8543} |
| RD_476208078136_000 | computation | Reference Data From Materials Project: {formula:TiBe12,spaceGroup:P6/mmm,id:mp-11280} |
| RD_476224581684_000 | computation | Reference Data From Materials Project: {formula:Na9LiFe10(SiO3)20,spaceGroup:P1,id:mp-775304} |
| RD_476227316517_000 | computation | Reference Data From Materials Project: {formula:Li3Ni(BO3)2,spaceGroup:P-1,id:mp-770880} |
| RD_476234467490_000 | computation | Reference Data From Materials Project: {formula:La3ScBeS7,spaceGroup:P6_3,id:mp-866696} |
| RD_476248115450_000 | computation | Reference Data From Materials Project: {formula:Li4MnF8,spaceGroup:I4/mmm,id:mp-765258} |
| RD_476285580064_000 | computation | Reference Data From Materials Project: {formula:MnAs2F12,spaceGroup:I-42d,id:mp-557038} |
| RD_476316200545_000 | computation | Reference Data From Materials Project: {formula:MnSi,spaceGroup:P2_13,id:mp-1431} |
| RD_476316932810_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_682052815649_000 and ClusterEnergyAndForces_3atom_Si__TE_682052815649_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_476322069044_000 | computation | Reference Data From Materials Project: {formula:Co2SiO4,spaceGroup:P2_1/c,id:mp-555558} |
| RD_476330845769_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-849482} |
| RD_476335115710_000 | computation | Reference Data From Materials Project: {formula:MgWO4,spaceGroup:P2/c,id:mp-18875} |
| RD_476375798461_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiN,spaceGroup:Fd-3m,id:mp-542028} |
| RD_476398874929_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imma,id:mp-600031} |
| RD_476403492264_000 | computation | Reference Data From Materials Project: {formula:CsNiC3(SN)3,spaceGroup:P2_1/c,id:mp-672303} |
| RD_476418270162_000 | computation | Reference Data From Materials Project: {formula:Sr2BrN,spaceGroup:R-3m,id:mp-23056} |
| RD_476467717866_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Imcm,id:mp-781768} |
| RD_476473003021_000 | computation | Reference Data From Materials Project: {formula:W7(OF5)6,spaceGroup:R-3,id:mp-764257} |
| RD_476474232493_000 | computation | Reference Data From Materials Project: {formula:ReH3O5,spaceGroup:P1,id:mp-626799} |
| RD_476484115323_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:P4/n,id:mp-775910} |
| RD_476502417517_000 | computation | Reference Data From Materials Project: {formula:Sn4BRh6,spaceGroup:P6_3/mmc,id:mp-30061} |
| RD_476505458822_000 | computation | Reference Data From Materials Project: {formula:BPO4,spaceGroup:I-4,id:mp-3589} |
| RD_476508034159_000 | computation | Reference Data From Materials Project: {formula:Sc3SnB,spaceGroup:Pm-3m,id:mp-10139} |
| RD_476523614292_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:P2_1,id:mp-850157} |
| RD_476541183524_000 | computation | Reference Data From Materials Project: {formula:CaCdHg2,spaceGroup:Fm-3m,id:mp-866104} |
| RD_476551304645_000 | computation | Reference Data From Materials Project: {formula:Sr2SmNbO6,spaceGroup:P2_1/c,id:mp-8496} |
| RD_476555723669_000 | computation | Reference Data From Materials Project: {formula:LiNi(CO3)2,spaceGroup:P2_1/c,id:mp-762424} |
| RD_476557132813_000 | computation | Reference Data From Materials Project: {formula:LiFeB2O5,spaceGroup:P2_1/c,id:mp-761300} |
| RD_476560171036_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Ni3(WO8)2,spaceGroup:Cm,id:mp-764321} |
| RD_476573489323_000 | computation | Reference Data From Materials Project: {formula:LiFeMoClO4,spaceGroup:P2_1/m,id:mp-566471} |
| RD_476590313720_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:R-3c,id:mp-866519} |
| RD_476591347352_000 | computation | Reference Data From Materials Project: {formula:Ba17U11O42,spaceGroup:P-1,id:mp-759291} |
| RD_476600478680_000 | computation | CaO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_476613813412_000 | computation | Reference Data From Materials Project: {formula:CeSi2Ir3,spaceGroup:P6/mmm,id:mp-571044} |
| RD_476629058677_000 | computation | Reference Data From Materials Project: {formula:Tm2CuPt,spaceGroup:Fm-3m,id:mp-865317} |
| RD_476636618549_000 | computation | Reference Data From Materials Project: {formula:Li2VOF5,spaceGroup:Imm2,id:mp-765525} |
| RD_476639000540_000 | computation | Reference Data From Materials Project: {formula:TmTaRu2,spaceGroup:Fm-3m,id:mp-865262} |
| RD_476642337411_000 | computation | Reference Data From Materials Project: {formula:GaSe,spaceGroup:P-6m2,id:mp-1572} |
| RD_476644079878_000 | computation | Co in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_476650713938_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_476659651135_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_166068025010_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_166068025010_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_476660497247_000 | computation | Reference Data From Materials Project: {formula:Ti7Ni3N10,spaceGroup:I2mm,id:mp-676800} |
| RD_476672867220_000 | computation | FeO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_476680396967_000 | computation | Reference Data From Materials Project: {formula:LiFeSnO4,spaceGroup:Imma,id:mp-771096} |
| RD_476706748869_000 | computation | Reference Data From Materials Project: {formula:Li4CoO4,spaceGroup:P4_22_12,id:mp-763202} |
| RD_476719676206_000 | computation | Reference Data From Materials Project: {formula:Ta2O5,spaceGroup:C2/c,id:mp-10390} |
| RD_476728119073_000 | computation | Reference Data From Materials Project: {formula:LiCaRh,spaceGroup:F-43m,id:mp-961723} |
| RD_476749244678_000 | computation | Reference Data From Materials Project: {formula:Ba(SiIr)2,spaceGroup:P2_1/c,id:mp-14561} |
| RD_476755970792_000 | computation | Reference Data From Materials Project: {formula:LuHO2,spaceGroup:P2_1,id:mp-625370} |
| RD_476761799544_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_476766366500_000 | computation | Reference Data From Materials Project: {formula:NaRhO2,spaceGroup:R-3m,id:mp-8830} |
| RD_476800306702_000 | computation | Reference Data From Materials Project: {formula:LiPd,spaceGroup:Pm-3m,id:mp-2743} |
| RD_476804514106_000 | computation | Reference Data From Materials Project: {formula:YHg3,spaceGroup:P6_3/mmc,id:mp-30726} |
| RD_476842859939_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:P-3m1,id:mp-1968} |
| RD_476844802996_000 | computation | Reference Data From Materials Project: {formula:Rb3Hg2S3ClO12,spaceGroup:P2_1,id:mp-560324} |
| RD_476860632797_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_476862022850_000 | computation | Reference Data From Materials Project: {formula:Gd8Zr7O26,spaceGroup:C2/m,id:mp-676108} |
| RD_476866572692_000 | computation | Reference Data From Materials Project: {formula:Cs4Sn23,spaceGroup:Pm-3n,id:mp-2496} |
| RD_476867999170_000 | computation | Reference Data From Materials Project: {formula:Co2P2H12O13,spaceGroup:P2_1/c,id:mp-782822} |
| RD_476875232180_000 | computation | Reference Data From Materials Project: {formula:NaFeP2O7,spaceGroup:P2_1/c,id:mp-18774} |
| RD_476893241898_000 | computation | Reference Data From Materials Project: {formula:TbNa2MoPO8,spaceGroup:Ibca,id:mp-565313} |
| RD_476893472794_000 | computation | Reference Data From Materials Project: {formula:CuAs2Pb8Cl5O9,spaceGroup:C2/m,id:mp-653930} |
| RD_476916348952_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_476920476976_000 | computation | Reference Data From Materials Project: {formula:CeAs2Pd3,spaceGroup:C2/m,id:mp-574159} |
| RD_476970012050_000 | computation | Reference Data From Materials Project: {formula:Ni3Ge,spaceGroup:Pm-3m,id:mp-21008} |
| RD_476979520565_000 | computation | Reference Data From Materials Project: {formula:CaCdSi,spaceGroup:F-43m,id:mp-962078} |
| RD_476995389047_000 | computation | Reference Data From Materials Project: {formula:Ba2DyNbO6,spaceGroup:Fm-3m,id:mp-12640} |
| RD_477002513787_000 | computation | Reference Data From Materials Project: {formula:Li5Cr4O8,spaceGroup:Cmc2_1,id:mp-850237} |
| RD_477013238636_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-6008} |
| RD_477023152139_000 | computation | Reference Data From Materials Project: {formula:Pr2Au5F21,spaceGroup:P4_12_12,id:mp-14715} |
| RD_477028058442_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)4,spaceGroup:P-1,id:mp-672959} |
| RD_477046812582_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2P2O7F2,spaceGroup:Pcan,id:mp-770546} |
| RD_477051223251_000 | computation | Reference Data From Materials Project: {formula:Ce2CdS4,spaceGroup:I-42d,id:mp-34145} |
| RD_477053870035_000 | computation | Reference Data From Materials Project: {formula:MgCo,spaceGroup:Fd-3m,id:mp-542488} |
| RD_477062008349_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-764699} |
| RD_477075322300_000 | computation | Reference Data From Materials Project: {formula:Cs2Te3As,spaceGroup:P2_1/c,id:mp-574138} |
| RD_477099197580_000 | computation | Reference Data From Materials Project: {formula:BaTaB,spaceGroup:F-43m,id:mp-631570} |
| RD_477118250556_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773962} |
| RD_477134444160_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P1,id:mp-765208} |
| RD_477141118867_000 | computation | Reference Data From Materials Project: {formula:MnIr3,spaceGroup:P6_3/mmc,id:mp-865022} |
| RD_477171746396_000 | computation | Reference Data From Materials Project: {formula:Ti5Sn3,spaceGroup:P6_3/mcm,id:mp-20847} |
| RD_477178350732_000 | computation | Reference Data From Materials Project: {formula:MgZrRh2,spaceGroup:Fm-3m,id:mp-864910} |
| RD_477190780314_000 | computation | Reference Data From Materials Project: {formula:Hg3(SCl)2,spaceGroup:I2_13,id:mp-23418} |
| RD_477205361358_000 | computation | Reference Data From Materials Project: {formula:Sr(MnAs)2,spaceGroup:P-3m1,id:mp-4343} |
| RD_477207614440_000 | computation | Reference Data From Materials Project: {formula:Al2CdSe4,spaceGroup:Fd-3m,id:mp-3807} |
| RD_477209535946_000 | computation | Reference Data From Materials Project: {formula:SiNi3,spaceGroup:Pm-3m,id:mp-828} |
| RD_477211240120_000 | computation | Reference Data From Materials Project: {formula:La3AlN,spaceGroup:Pm-3m,id:mp-4505} |
| RD_477221024247_000 | computation | Reference Data From Materials Project: {formula:GdSnAu,spaceGroup:F-43m,id:mp-20514} |
| RD_477244821172_000 | computation | MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h (Hausmannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_477247377105_000 | computation | Reference Data From Materials Project: {formula:Ba7Na5Li3N3,spaceGroup:F-43m,id:mp-567157} |
| RD_477253853960_000 | computation | Reference Data From Materials Project: {formula:KAsO2,spaceGroup:Pmca,id:mp-30298} |
| RD_477257608897_000 | computation | Reference Data From Materials Project: {formula:Ba4LiY2Cu5O14,spaceGroup:Cm,id:mp-757073} |
| RD_477263497262_000 | computation | Reference Data From Materials Project: {formula:Rb2Ti(CuS2)2,spaceGroup:P4_2/mcm,id:mp-7129} |
| RD_477268350120_000 | computation | Reference Data From Materials Project: {formula:UFe2,spaceGroup:Fd-3m,id:mp-21050} |
| RD_477271572897_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_477274220816_000 | computation | Reference Data From Materials Project: {formula:BaDy2CoO5,spaceGroup:Immm,id:mp-19164} |
| RD_477276224155_000 | computation | Reference Data From Materials Project: {formula:Tb3TlC,spaceGroup:Pm-3m,id:mp-19836} |
| RD_477306633333_000 | computation | Reference Data From Materials Project: {formula:EuIr2,spaceGroup:Fd-3m,id:mp-995} |
| RD_477324109245_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_477329361842_000 | computation | Reference Data From Materials Project: {formula:Na2O,spaceGroup:P3,id:mp-776952} |
| RD_477348471506_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:C2/m,id:mp-773749} |
| RD_477348740406_000 | computation | Reference Data From Materials Project: {formula:H4CSN2Cl,spaceGroup:Pbca,id:mp-720300} |
| RD_477358220599_000 | computation | Reference Data From Materials Project: {formula:LiClO2,spaceGroup:P4_2/ncm,id:mp-31367} |
| RD_477388944412_000 | computation | Reference Data From Materials Project: {formula:Er5Si3,spaceGroup:P6_3/mcm,id:mp-31167} |
| RD_477394696962_000 | computation | Reference Data From Materials Project: {formula:Th(SiOs)2,spaceGroup:I4/mmm,id:mp-3166} |
| RD_477417550108_000 | computation | Reference Data From Materials Project: {formula:ZnH16C4(Br2N)2,spaceGroup:P2_1/c,id:mp-567794} |
| RD_477419429791_000 | computation | AlN in AFLOW crystal prototype AB_hP4_194_c_d (metal-nitride; Al1N1, ICSD #163950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_477427932889_000 | computation | Reference Data From Materials Project: {formula:CrNi2,spaceGroup:Immm,id:mp-784631} |
| RD_477433941082_000 | computation | Reference Data From Materials Project: {formula:ErTlSe2,spaceGroup:R-3m,id:mp-570117} |
| RD_477470674081_000 | computation | Reference Data From Materials Project: {formula:LaP2H2O9,spaceGroup:P2_1/c,id:mp-696087} |
| RD_477480334697_000 | computation | Reference Data From Materials Project: {formula:Y3Sb4Au3,spaceGroup:I-43d,id:mp-13654} |
| RD_477496470028_000 | computation | Reference Data From Materials Project: {formula:LiSi2(BiO3)3,spaceGroup:P2_1/c,id:mp-757781} |
| RD_477502703329_000 | computation | Reference Data From Materials Project: {formula:YbPb,spaceGroup:P4/mmm,id:mp-2673} |
| RD_477514457475_000 | computation | Reference Data From Materials Project: {formula:KSc2Co,spaceGroup:F-43m,id:mp-631466} |
| RD_477527316849_000 | computation | Reference Data From Materials Project: {formula:Mn6P4H2O17,spaceGroup:Cc,id:mp-868658} |
| RD_477582346698_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779267} |
| RD_477586766267_000 | computation | Reference Data From Materials Project: {formula:Li2CdSb,spaceGroup:Fm-3m,id:mp-16271} |
| RD_477595775589_000 | computation | Reference Data From Materials Project: {formula:RbBO2,spaceGroup:R-3c,id:mp-31358} |
| RD_477618167442_000 | computation | Reference Data From Materials Project: {formula:LiYF4,spaceGroup:C2/c,id:mp-556472} |
| RD_477631363289_000 | computation | Reference Data From Materials Project: {formula:Na9Co2O7,spaceGroup:Pca2_1,id:mp-542480} |
| RD_477671926128_000 | computation | Reference Data From Materials Project: {formula:Tb(Ni2B)6,spaceGroup:Cmc2_1,id:mp-10124} |
| RD_477683255222_000 | computation | Reference Data From Materials Project: {formula:ScF3,spaceGroup:Pm-3m,id:mp-10694} |
| RD_477694183807_000 | computation | Reference Data From Materials Project: {formula:BaZnF4,spaceGroup:Ccm2_1,id:mp-3881} |
| RD_477704196026_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P6_3/mmc,id:mp-19156} |
| RD_477730745589_000 | computation | Reference Data From Materials Project: {formula:SrBiAu,spaceGroup:P6_3/mmc,id:mp-31141} |
| RD_477733349504_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:Ccmm,id:mp-743660} |
| RD_477735326446_000 | computation | Reference Data From Materials Project: {formula:Fe2Cu(P2O7)2,spaceGroup:P2_1/c,id:mp-510036} |
| RD_477743833961_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4O3F8,spaceGroup:P-1,id:mp-765991} |
| RD_477746450910_000 | computation | Reference Data From Materials Project: {formula:Ca6Hf19O44,spaceGroup:R-3c,id:mp-558489} |
| RD_477755862896_000 | computation | Reference Data From Materials Project: {formula:PICl8,spaceGroup:Imma,id:mp-573373} |
| RD_477757572405_000 | computation | Reference Data From Materials Project: {formula:Sr2SnHg,spaceGroup:Fm-3m,id:mp-867169} |
| RD_477765822711_000 | computation | Reference Data From Materials Project: {formula:Rb2PbO3,spaceGroup:Pnam,id:mp-21461} |
| RD_477769212312_000 | computation | Reference Data From Materials Project: {formula:CSe(ClF)3,spaceGroup:Pbca,id:mp-647549} |
| RD_477789148954_000 | computation | Reference Data From Materials Project: {formula:BaBiO3,spaceGroup:P2_1/c,id:mp-559051} |
| RD_477853252665_000 | computation | Reference Data From Materials Project: {formula:Ca3NdF9,spaceGroup:P1,id:mp-673801} |
| RD_477856468217_000 | computation | Reference Data From Materials Project: {formula:TiP,spaceGroup:P6_3/mmc,id:mp-739} |
| RD_477901524661_000 | computation | Reference Data From Materials Project: {formula:RuOF4,spaceGroup:P2_12_12_1,id:mp-683982} |
| RD_477926781201_000 | computation | Reference Data From Materials Project: {formula:LiDyHg2,spaceGroup:Fm-3m,id:mp-861886} |
| RD_477930820104_000 | computation | Reference Data From Materials Project: {formula:Sc2C,spaceGroup:P-3m1,id:mp-29941} |
| RD_477932027582_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:R3m,id:mp-574663} |
| RD_477946418184_000 | computation | Reference Data From Materials Project: {formula:LiCr3P3(HO6)2,spaceGroup:C2/c,id:mp-780498} |
| RD_477952025403_000 | computation | Reference Data From Materials Project: {formula:Nb4AlC3,spaceGroup:P6_3/mmc,id:mp-3103} |
| RD_477953210582_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:R-3,id:mp-778788} |
| RD_478011615951_000 | computation | Reference Data From Materials Project: {formula:NpAl2,spaceGroup:Fd-3m,id:mp-20660} |
| RD_478018667396_000 | computation | Reference Data From Materials Project: {formula:ReP(Cl2O)3,spaceGroup:P2_1/c,id:mp-572794} |
| RD_478045140810_000 | computation | Reference Data From Materials Project: {formula:Sc2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-647205} |
| RD_478067681218_000 | computation | Reference Data From Materials Project: {formula:Ni5(Mo3Se4)8,spaceGroup:P1,id:mp-530701} |
| RD_478078118266_000 | computation | Reference Data From Materials Project: {formula:Li9Co3P8O29,spaceGroup:C2/c,id:mp-585361} |
| RD_478093445438_000 | computation | Reference Data From Materials Project: {formula:U(HO2)2,spaceGroup:Cmce,id:mp-626864} |
| RD_478102311316_000 | computation | Reference Data From Materials Project: {formula:CeAl8O16,spaceGroup:Pmm2,id:mp-676933} |
| RD_478106699140_000 | computation | Reference Data From Materials Project: {formula:Yb3Fe5O12,spaceGroup:Ia-3d,id:mp-645014} |
| RD_478120294274_000 | computation | Reference Data From Materials Project: {formula:Mo3Pt,spaceGroup:Pm-3n,id:mp-1232} |
| RD_478129133109_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Fe(PO4)3,spaceGroup:C2,id:mp-776051} |
| RD_478132220486_000 | computation | Reference Data From Materials Project: {formula:MnV3(PO4)6,spaceGroup:R3,id:mp-774413} |
| RD_478135074248_000 | computation | Li in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_478165690940_000 | computation | Reference Data From Materials Project: {formula:Eu(SiNi)2,spaceGroup:I4/mmm,id:mp-4768} |
| RD_478183713665_000 | computation | Reference Data From Materials Project: {formula:YbNa(PS3)2,spaceGroup:P-1,id:mp-10838} |
| RD_478214514040_000 | computation | Reference Data From Materials Project: {formula:V5CrO12,spaceGroup:C2,id:mp-776198} |
| RD_478230938789_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3P4(HO4)4,spaceGroup:P2_1/c,id:mp-774386} |
| RD_478236468721_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_478243265515_000 | computation | Reference Data From Materials Project: {formula:PuIr2,spaceGroup:Fd-3m,id:mp-2840} |
| RD_478251173811_000 | computation | Reference Data From Materials Project: {formula:Cu2OF2,spaceGroup:Fddd,id:mp-754084} |
| RD_478310487613_000 | computation | HW in AFLOW crystal prototype A5B_oP12_28_c2d_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_478324387567_000 | computation | Reference Data From Materials Project: {formula:GaAgO2,spaceGroup:P6_3/mmc,id:mp-11020} |
| RD_478331864787_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:Cm,id:mp-705804} |
| RD_478342918534_000 | computation | Reference Data From Materials Project: {formula:Tb2Ni17,spaceGroup:P6_3/mmc,id:mp-569945} |
| RD_478381213690_000 | computation | Reference Data From Materials Project: {formula:SmTlO2,spaceGroup:P6_3/mmc,id:mp-755128} |
| RD_478389990740_000 | computation | Reference Data From Materials Project: {formula:Mg(AlH4)2,spaceGroup:P-3m1,id:mp-23709} |
| RD_478404005823_000 | computation | Reference Data From Materials Project: {formula:DyCoSi2,spaceGroup:Cmcm,id:mp-8742} |
| RD_478423960717_000 | computation | Reference Data From Materials Project: {formula:Na(Cu2Sb)2,spaceGroup:R-3m,id:mp-8607} |
| RD_478424032085_000 | computation | Reference Data From Materials Project: {formula:TbFe3(BO3)4,spaceGroup:P3_121,id:mp-18979} |
| RD_478446399137_000 | computation | Reference Data From Materials Project: {formula:Cs2Sb2OF10,spaceGroup:P2/c,id:mp-572332} |
| RD_478534514861_000 | computation | Reference Data From Materials Project: {formula:Li4PbO4,spaceGroup:Cmcm,id:mp-22170} |
| RD_478537500518_000 | computation | Reference Data From Materials Project: {formula:ZrPdF6,spaceGroup:R-3,id:mp-9056} |
| RD_478539279884_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_229093365943_000 and ClusterEnergyAndForces_4atom_Si__TE_229093365943_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_478541139101_000 | computation | Reference Data From Materials Project: {formula:Yb4As2O,spaceGroup:I4/mmm,id:mp-9799} |
| RD_478554329110_000 | computation | Reference Data From Materials Project: {formula:Yb2LiTl,spaceGroup:Fm-3m,id:mp-864769} |
| RD_478555092521_000 | computation | Reference Data From Materials Project: {formula:Fe3Pd,spaceGroup:Pm-3m,id:mp-30635} |
| RD_478558793208_000 | computation | Reference Data From Materials Project: {formula:SmB2Ru3,spaceGroup:P6/mmm,id:mp-3467} |
| RD_478559121345_000 | computation | Reference Data From Materials Project: {formula:AsH3,spaceGroup:P4_232,id:mp-27721} |
| RD_478566198465_000 | computation | Reference Data From Materials Project: {formula:Mn(FeO2)2,spaceGroup:Imma,id:mp-33708} |
| RD_478570008690_000 | computation | Reference Data From Materials Project: {formula:Ca(GePd)2,spaceGroup:I4/mmm,id:mp-16260} |
| RD_478571350931_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:C2/m,id:mp-764027} |
| RD_478577159403_000 | computation | Reference Data From Materials Project: {formula:Cd(Ga3Te5)2,spaceGroup:C2,id:mp-36641} |
| RD_478583886035_000 | computation | Reference Data From Materials Project: {formula:RbV2CrO7,spaceGroup:P2/c,id:mp-566460} |
| RD_478590063722_000 | computation | Reference Data From Materials Project: {formula:LaAsPd,spaceGroup:P6_3/mmc,id:mp-11212} |
| RD_478608208845_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_478619616691_000 | computation | Reference Data From Materials Project: {formula:Y2Ge5Ru3,spaceGroup:Imcb,id:mp-620812} |
| RD_478627178419_000 | computation | Reference Data From Materials Project: {formula:Rb3ClO,spaceGroup:Pm-3m,id:mp-754892} |
| RD_478638098879_000 | computation | Reference Data From Materials Project: {formula:Li2CoBO4,spaceGroup:Pmnb,id:mp-779364} |
| RD_478664241870_000 | computation | Reference Data From Materials Project: {formula:Nb12O29,spaceGroup:C2/m,id:mp-510554} |
| RD_478664643817_000 | computation | Reference Data From Materials Project: {formula:Mg2Zn11,spaceGroup:Pm3,id:mp-30784} |
| RD_478686128233_000 | computation | Reference Data From Materials Project: {formula:Rb2O3,spaceGroup:I-43d,id:mp-2571} |
| RD_478687513919_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:I-4,id:mp-626423} |
| RD_478687855021_000 | computation | Reference Data From Materials Project: {formula:Dy3(AlNi3)2,spaceGroup:Im-3m,id:mp-16807} |
| RD_478694112470_000 | computation | Reference Data From Materials Project: {formula:TbGa3Os,spaceGroup:Pm-3m,id:mp-18462} |
| RD_478697216454_000 | computation | Reference Data From Materials Project: {formula:CaHClO,spaceGroup:P6_3mc,id:mp-642725} |
| RD_478698612414_000 | computation | Reference Data From Materials Project: {formula:Mg(As2Rh3)2,spaceGroup:P-6m2,id:mp-16043} |
| RD_478700971000_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_478704408955_000 | computation | Reference Data From Materials Project: {formula:Eu(BO2)3,spaceGroup:C2/c,id:mp-22248} |
| RD_478718709587_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:P2/m,id:mp-778027} |
| RD_478726426452_000 | computation | Reference Data From Materials Project: {formula:Mo3H24C8S13N2,spaceGroup:P31m,id:mp-677542} |
| RD_478755326755_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:P1,id:mp-762755} |
| RD_478755370121_000 | computation | Reference Data From Materials Project: {formula:NiH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-783904} |
| RD_478756454823_000 | computation | Reference Data From Materials Project: {formula:KAsOF4,spaceGroup:P2_1/c,id:mp-17539} |
| RD_478796521266_000 | computation | Reference Data From Materials Project: {formula:MgH12(I4O3)2,spaceGroup:P-1,id:mp-707735} |
| RD_478812002164_000 | computation | Reference Data From Materials Project: {formula:Cs2Cr4O13,spaceGroup:P2_1/c,id:mp-705345} |
| RD_478828051187_000 | computation | Reference Data From Materials Project: {formula:Nd7V(Se2O)4,spaceGroup:Pmcb,id:mp-704623} |
| RD_478846386262_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F7,spaceGroup:Fd-3m,id:mp-863404} |
| RD_478869414637_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_478873765926_000 | computation | Reference Data From Materials Project: {formula:RbCd(NO2)3,spaceGroup:R3,id:mp-11016} |
| RD_478874129043_000 | computation | Reference Data From Materials Project: {formula:Ce9Sb16Cl3,spaceGroup:P6_3/m,id:mp-567514} |
| RD_478876414571_000 | computation | Reference Data From Materials Project: {formula:LiCo(SiO3)2,spaceGroup:Cc,id:mp-773761} |
| RD_478900805501_000 | computation | Reference Data From Materials Project: {formula:Ba2YCl7,spaceGroup:C2/c,id:mp-755104} |
| RD_478902324890_000 | computation | Reference Data From Materials Project: {formula:Ba3(RhO2)14,spaceGroup:P-1,id:mp-758025} |
| RD_478913786029_000 | computation | MoSe in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_478922632462_000 | computation | Reference Data From Materials Project: {formula:La3(Sn3Pd2)2,spaceGroup:Pmcn,id:mp-31295} |
| RD_478927756360_000 | computation | Reference Data From Materials Project: {formula:KPS3,spaceGroup:Immm,id:mp-8267} |
| RD_478938956876_000 | computation | Reference Data From Materials Project: {formula:Tl2Au4S3,spaceGroup:Pnmm,id:mp-29898} |
| RD_478940338479_000 | computation | Reference Data From Materials Project: {formula:WSCl4,spaceGroup:P-1,id:mp-27475} |
| RD_478945103422_000 | computation | Reference Data From Materials Project: {formula:BaGa2(GeO4)2,spaceGroup:P2_1/c,id:mp-540585} |
| RD_478951396666_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Pc,id:mp-645317} |
| RD_478972211733_000 | computation | Reference Data From Materials Project: {formula:CeGa3Pd2,spaceGroup:P6/mmm,id:mp-3494} |
| RD_478977443134_000 | computation | Reference Data From Materials Project: {formula:Y2Zr2O7,spaceGroup:Fd-3m,id:mp-558411} |
| RD_479006941780_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P-1,id:mp-767223} |
| RD_479009286319_000 | computation | Reference Data From Materials Project: {formula:Na2Cu2TeO6,spaceGroup:C2/m,id:mp-551283} |
| RD_479021638686_000 | computation | Reference Data From Materials Project: {formula:Bi2Au5F21,spaceGroup:P4_12_12,id:mp-557090} |
| RD_479060454457_000 | computation | Reference Data From Materials Project: {formula:TbCs3F6,spaceGroup:Fm-3m,id:mp-696965} |
| RD_479069263889_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr2Ni(PO4)6,spaceGroup:R3,id:mp-776047} |
| RD_479082418096_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_479086875440_000 | computation | Reference Data From Materials Project: {formula:LiSnP2O7,spaceGroup:Cc,id:mp-673144} |
| RD_479095005407_000 | computation | Reference Data From Materials Project: {formula:MgAlIr2,spaceGroup:Fm-3m,id:mp-865921} |
| RD_479096873281_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P1,id:mp-770045} |
| RD_479110678705_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3SbO8,spaceGroup:P4_332,id:mp-775726} |
| RD_479122233688_000 | computation | Reference Data From Materials Project: {formula:LuTaRu2,spaceGroup:Fm-3m,id:mp-866125} |
| RD_479126389923_000 | computation | Reference Data From Materials Project: {formula:Na14Cd2O9,spaceGroup:P-3,id:mp-27559} |
| RD_479127938959_000 | computation | Reference Data From Materials Project: {formula:Ca3SnS5,spaceGroup:P6_3cm,id:mp-866509} |
| RD_479128852256_000 | computation | Reference Data From Materials Project: {formula:LiFe2P2HO8,spaceGroup:P2_1,id:mp-773622} |
| RD_479131691047_000 | computation | Reference Data From Materials Project: {formula:Ho3Ge5,spaceGroup:Fd2d,id:mp-542748} |
| RD_479147481573_000 | computation | Reference Data From Materials Project: {formula:RhSe,spaceGroup:P6_3/mmc,id:mp-900} |
| RD_479150136603_000 | computation | Reference Data From Materials Project: {formula:CsAg3S2,spaceGroup:C2/m,id:mp-561902} |
| RD_479151419508_000 | computation | Reference Data From Materials Project: {formula:LiSiCu2,spaceGroup:Fm-3m,id:mp-7473} |
| RD_479181909581_000 | computation | Reference Data From Materials Project: {formula:Ba2MnSi2ClO7,spaceGroup:P4bm,id:mp-566258} |
| RD_479192769926_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Si3O10,spaceGroup:C2/c,id:mp-762405} |
| RD_479201001177_000 | computation | Reference Data From Materials Project: {formula:HfC,spaceGroup:Fm-3m,id:mp-21075} |
| RD_479232666878_000 | computation | Reference Data From Materials Project: {formula:Sr(PIr)2,spaceGroup:P3_221,id:mp-15074} |
| RD_479247807878_000 | computation | Reference Data From Materials Project: {formula:In3SnI5,spaceGroup:P2_1/c,id:mp-568493} |
| RD_479248964578_000 | computation | Reference Data From Materials Project: {formula:HgTe,spaceGroup:P3_121,id:mp-358} |
| RD_479255115822_000 | computation | Reference Data From Materials Project: {formula:ErVB4,spaceGroup:Pmcb,id:mp-10983} |
| RD_479264677040_000 | computation | Reference Data From Materials Project: {formula:Rh,spaceGroup:Fm-3m,id:mp-74} |
| RD_479302749652_000 | computation | Reference Data From Materials Project: {formula:La9Sb16Br3,spaceGroup:P6_3/m,id:mp-567777} |
| RD_479331942065_000 | computation | Reference Data From Materials Project: {formula:CdH4Br3N,spaceGroup:Pmnb,id:mp-541375} |
| RD_479336663675_000 | computation | Reference Data From Materials Project: {formula:CaSnO3,spaceGroup:Pm-3m,id:mp-546910} |
| RD_479337209382_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6WO16,spaceGroup:I-43m,id:mp-19145} |
| RD_479345124331_000 | computation | Reference Data From Materials Project: {formula:K3GdSi2O7,spaceGroup:P6_3/mcm,id:mp-680437} |
| RD_479373147530_000 | computation | Reference Data From Materials Project: {formula:K2Zn(CN)4,spaceGroup:Fd-3m,id:mp-6424} |
| RD_479375596846_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_267684915227_000 and ClusterEnergyAndForces_3atom_Si__TE_267684915227_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_479378208711_000 | computation | Reference Data From Materials Project: {formula:MgAg3,spaceGroup:P6_3/mmc,id:mp-864934} |
| RD_479384578793_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:Pa3,id:mp-20066} |
| RD_479389506219_000 | computation | Reference Data From Materials Project: {formula:Sr(Ni5P3)2,spaceGroup:Pmcn,id:mp-680220} |
| RD_479402190045_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrO3,spaceGroup:Cmce,id:mp-756073} |
| RD_479406428977_000 | computation | Reference Data From Materials Project: {formula:Cu2P2O7,spaceGroup:C2/m,id:mp-8090} |
| RD_479412528748_000 | computation | Reference Data From Materials Project: {formula:Li5MnOF5,spaceGroup:P3m1,id:mp-764320} |
| RD_479417856975_000 | computation | Reference Data From Materials Project: {formula:B10H13CSN,spaceGroup:P2_1/c,id:mp-720402} |
| RD_479426909461_000 | computation | Reference Data From Materials Project: {formula:Na4GeSe4,spaceGroup:Pcmn,id:mp-28292} |
| RD_479429007264_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_204617282470_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_204617282470_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_479432325836_000 | computation | Reference Data From Materials Project: {formula:Nb5Ni,spaceGroup:Fd-3m,id:mp-669699} |
| RD_479433337108_000 | computation | Reference Data From Materials Project: {formula:LaZnNi,spaceGroup:P-62m,id:mp-13534} |
| RD_479446626848_000 | computation | Reference Data From Materials Project: {formula:Li2CoNi3O8,spaceGroup:P2_12_12_1,id:mp-775285} |
| RD_479449163857_000 | computation | Reference Data From Materials Project: {formula:KAgCO3,spaceGroup:P1,id:mp-672695} |
| RD_479453184323_000 | computation | Reference Data From Materials Project: {formula:La3MnW(SO2)3,spaceGroup:P6_3/m,id:mp-866746} |
| RD_479454815538_000 | computation | Reference Data From Materials Project: {formula:MnO,spaceGroup:Fm-3m,id:mp-714882} |
| RD_479478536622_000 | computation | Reference Data From Materials Project: {formula:Li3Nb3P8O29,spaceGroup:C2/c,id:mp-777751} |
| RD_479484446680_000 | computation | Reference Data From Materials Project: {formula:Mg3V2O8,spaceGroup:Cmce,id:mp-19034} |
| RD_479484504423_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO4)2,spaceGroup:P2_1/c,id:mp-762985} |
| RD_479488208672_000 | computation | Reference Data From Materials Project: {formula:Yb2MnS4,spaceGroup:Fd-3m,id:mp-20213} |
| RD_479523711217_000 | computation | Reference Data From Materials Project: {formula:Sr3TaAs3O,spaceGroup:Pnma,id:mp-18199} |
| RD_479529921943_000 | computation | Reference Data From Materials Project: {formula:Ba4I6O,spaceGroup:P6_3mc,id:mp-29909} |
| RD_479539655423_000 | computation | Reference Data From Materials Project: {formula:Cu4H3C2N5,spaceGroup:P6_3mc,id:mp-601817} |
| RD_479577882603_000 | computation | Reference Data From Materials Project: {formula:HfCo3B2,spaceGroup:P6/mmm,id:mp-7804} |
| RD_479584803926_000 | computation | Reference Data From Materials Project: {formula:Ba(PrSe2)2,spaceGroup:I-42d,id:mp-33606} |
| RD_479587553953_000 | computation | Reference Data From Materials Project: {formula:MnCo(BiO3)2,spaceGroup:C2,id:mp-554444} |
| RD_479596391209_000 | computation | Reference Data From Materials Project: {formula:Tb2CaO4,spaceGroup:Cmcm,id:mp-753912} |
| RD_479624411434_000 | computation | CFe in AFLOW crystal prototype AB3_tI32_82_g_3g (Ni3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_479630162429_000 | computation | Reference Data From Materials Project: {formula:Nd3InC,spaceGroup:Pm-3m,id:mp-606671} |
| RD_479634481635_000 | computation | Reference Data From Materials Project: {formula:ZrBe5,spaceGroup:P6/mmm,id:mp-11283} |
| RD_479636573166_000 | computation | Reference Data From Materials Project: {formula:SrGa2,spaceGroup:P6/mmm,id:mp-182} |
| RD_479651003874_000 | computation | Reference Data From Materials Project: {formula:CeCdAu2,spaceGroup:Fm-3m,id:mp-866185} |
| RD_479656375346_000 | computation | Reference Data From Materials Project: {formula:KTl2MoF6,spaceGroup:Fm-3m,id:mp-560959} |
| RD_479657545117_000 | computation | Reference Data From Materials Project: {formula:NaLuGeO4,spaceGroup:Pcmn,id:mp-6712} |
| RD_479675002030_000 | computation | Reference Data From Materials Project: {formula:Ta3I7,spaceGroup:Cmce,id:mp-23238} |
| RD_479675201049_000 | computation | Reference Data From Materials Project: {formula:TlCl2,spaceGroup:I4_1/a,id:mp-27205} |
| RD_479686789264_000 | computation | Reference Data From Materials Project: {formula:Te3WO12,spaceGroup:P2,id:mp-771446} |
| RD_479694129594_000 | computation | Reference Data From Materials Project: {formula:InCuO2,spaceGroup:P6_3/mmc,id:mp-549158} |
| RD_479708560628_000 | computation | Reference Data From Materials Project: {formula:Li4FeF8,spaceGroup:Pnma,id:mp-778245} |
| RD_479714504618_000 | computation | Reference Data From Materials Project: {formula:Mo6PbI14,spaceGroup:Pn3,id:mp-569225} |
| RD_479764083693_000 | computation | Reference Data From Materials Project: {formula:ScN,spaceGroup:Fm-3m,id:mp-2857} |
| RD_479766237563_000 | computation | Reference Data From Materials Project: {formula:Cu,spaceGroup:Fm-3m,id:mp-30} |
| RD_479775681807_000 | computation | Reference Data From Materials Project: {formula:BaBiO3,spaceGroup:Fm-3m,id:mp-23438} |
| RD_479788551277_000 | computation | Reference Data From Materials Project: {formula:B2O3,spaceGroup:Cmc2_1,id:mp-717} |
| RD_479793549775_000 | computation | Reference Data From Materials Project: {formula:TbTe,spaceGroup:Fm-3m,id:mp-1176} |
| RD_479835924628_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:P6_522,id:mp-560265} |
| RD_479847399327_000 | computation | Reference Data From Materials Project: {formula:K5TlO4,spaceGroup:Pcab,id:mp-14439} |
| RD_479862629032_000 | computation | Reference Data From Materials Project: {formula:LiCaSn,spaceGroup:P3m1,id:mp-30477} |
| RD_479870312999_000 | computation | Reference Data From Materials Project: {formula:Sr3Mn2O7,spaceGroup:I4/mmm,id:mp-19070} |
| RD_479882161508_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Pn2_1m,id:mp-555256} |
| RD_479895977792_000 | computation | Reference Data From Materials Project: {formula:HfInRh2,spaceGroup:Fm-3m,id:mp-865066} |
| RD_479904234290_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_479907324913_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:Fm-3m,id:mp-10679} |
| RD_479936953214_000 | computation | Reference Data From Materials Project: {formula:MgHg,spaceGroup:Pm-3m,id:mp-1408} |
| RD_479938737290_000 | computation | Reference Data From Materials Project: {formula:Zr3V3C,spaceGroup:Fd-3m,id:mp-505573} |
| RD_479942161507_000 | computation | Reference Data From Materials Project: {formula:As5Pb3S10,spaceGroup:P2_1,id:mp-773040} |
| RD_479946402260_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-778867} |
| RD_479947692296_000 | computation | Reference Data From Materials Project: {formula:Ca5Si2C2O13,spaceGroup:P2_1/c,id:mp-6753} |
| RD_479956957466_000 | computation | Reference Data From Materials Project: {formula:La2TiO5,spaceGroup:Pmnb,id:mp-18051} |
| RD_479961729727_000 | computation | Reference Data From Materials Project: {formula:K3GdH6(C2O5)3,spaceGroup:P-1,id:mp-738657} |
| RD_479970751139_000 | computation | Reference Data From Materials Project: {formula:SrSe,spaceGroup:Fm-3m,id:mp-2758} |
| RD_479978726451_000 | computation | Reference Data From Materials Project: {formula:Li2TiV3O8,spaceGroup:R-3m,id:mp-774128} |
| RD_479984623725_000 | computation | Reference Data From Materials Project: {formula:Fe5(PO4)4,spaceGroup:P-1,id:mp-540432} |
| RD_479988887685_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-764866} |
| RD_480002763120_000 | computation | Reference Data From Materials Project: {formula:VS2,spaceGroup:P6_3/mmc,id:mp-557523} |
| RD_480008754548_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769520} |
| RD_480009140544_000 | computation | Reference Data From Materials Project: {formula:SrCoP2O7,spaceGroup:P2_1/c,id:mp-24894} |
| RD_480017756803_000 | computation | Reference Data From Materials Project: {formula:Ca4(H4Rh)3,spaceGroup:Im-3m,id:mp-697126} |
| RD_480019011234_000 | computation | Reference Data From Materials Project: {formula:Ta3Au,spaceGroup:Pm-3n,id:mp-569249} |
| RD_480027955725_000 | computation | Reference Data From Materials Project: {formula:YbAgO2,spaceGroup:R-3m,id:mp-13166} |
| RD_480049964641_000 | computation | Reference Data From Materials Project: {formula:Ca5Si2SO12,spaceGroup:Pnam,id:mp-6607} |
| RD_480061021285_000 | computation | Reference Data From Materials Project: {formula:MnTeC5O6F5,spaceGroup:Pbn2_1,id:mp-650943} |
| RD_480066016166_000 | computation | Reference Data From Materials Project: {formula:Li10Cr3P6(O4F)6,spaceGroup:P3,id:mp-765393} |
| RD_480066798835_000 | computation | Reference Data From Materials Project: {formula:NdCo9Si4,spaceGroup:I4/mcm,id:mp-17319} |
| RD_480066904769_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3(TeO8)2,spaceGroup:Cm,id:mp-762234} |
| RD_480091585124_000 | computation | Reference Data From Materials Project: {formula:Fe2GeSe4,spaceGroup:Pcmn,id:mp-705147} |
| RD_480095570606_000 | computation | Reference Data From Materials Project: {formula:BaO,spaceGroup:Fm-3m,id:mp-1342} |
| RD_480102757748_000 | computation | Reference Data From Materials Project: {formula:HoPd,spaceGroup:Pm-3m,id:mp-832} |
| RD_480112030222_000 | computation | Reference Data From Materials Project: {formula:Sc2AlTc,spaceGroup:Fm-3m,id:mp-862543} |
| RD_480128187930_000 | computation | Reference Data From Materials Project: {formula:Ba6Na16N,spaceGroup:Im-3m,id:mp-505213} |
| RD_480139330684_000 | computation | Reference Data From Materials Project: {formula:Al2Si2Pb2O9,spaceGroup:Pcnb,id:mp-561246} |
| RD_480146419381_000 | computation | Reference Data From Materials Project: {formula:Nb2AsC,spaceGroup:P6_3/mmc,id:mp-9989} |
| RD_480148801662_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P6_3/m,id:mp-988} |
| RD_480156597560_000 | computation | Reference Data From Materials Project: {formula:LiH20C8ClO4,spaceGroup:C2/c,id:mp-738610} |
| RD_480159179155_000 | computation | Reference Data From Materials Project: {formula:NaPH7O6,spaceGroup:C2/c,id:mp-721426} |
| RD_480203983348_000 | computation | Reference Data From Materials Project: {formula:V2CdO4,spaceGroup:Fd-3m,id:mp-18847} |
| RD_480208887819_000 | computation | Reference Data From Materials Project: {formula:Sc11Ir4,spaceGroup:Fm-3m,id:mp-12304} |
| RD_480213034366_000 | computation | Reference Data From Materials Project: {formula:Ba2P2O7,spaceGroup:C2mm,id:mp-675424} |
| RD_480215148739_000 | computation | HgSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_480217298854_000 | computation | Reference Data From Materials Project: {formula:TaCo2,spaceGroup:P6_3/mmc,id:mp-570430} |
| RD_480217472711_000 | computation | Reference Data From Materials Project: {formula:Li2CuNiO4,spaceGroup:I-4m2,id:mp-849680} |
| RD_480249006650_000 | computation | Reference Data From Materials Project: {formula:Na2Si2S5,spaceGroup:Ccmm,id:mp-18104} |
| RD_480256023187_000 | computation | Reference Data From Materials Project: {formula:SmCo2,spaceGroup:Fd-3m,id:mp-336} |
| RD_480266379423_000 | computation | Reference Data From Materials Project: {formula:HgAsO3,spaceGroup:P-31m,id:mp-30284} |
| RD_480280946556_000 | computation | Reference Data From Materials Project: {formula:LiFe2O3,spaceGroup:P-3m1,id:mp-769789} |
| RD_480317957009_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_480370260151_000 | computation | Reference Data From Materials Project: {formula:Er(NiGe)2,spaceGroup:I4/mmm,id:mp-4865} |
| RD_480371149661_000 | computation | Reference Data From Materials Project: {formula:SiP2O7,spaceGroup:P2_1/c,id:mp-18157} |
| RD_480384657382_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_250594644458_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_250594644458_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_480396105219_000 | computation | Reference Data From Materials Project: {formula:CsCl,spaceGroup:Fm-3m,id:mp-573697} |
| RD_480455864745_000 | computation | Reference Data From Materials Project: {formula:Cr2H24(IN3)3,spaceGroup:P6_3/mmc,id:mp-720712} |
| RD_480460120527_000 | computation | Reference Data From Materials Project: {formula:KAg5S3,spaceGroup:P-62c,id:mp-28468} |
| RD_480473432306_000 | computation | Reference Data From Materials Project: {formula:KGd(WO4)2,spaceGroup:C2/c,id:mp-541962} |
| RD_480473487132_000 | computation | Reference Data From Materials Project: {formula:MgO2,spaceGroup:Pa3,id:mp-2589} |
| RD_480485852856_000 | computation | Reference Data From Materials Project: {formula:Ti3NiS6,spaceGroup:R-3,id:mp-13993} |
| RD_480492541189_000 | computation | Reference Data From Materials Project: {formula:Sm2MnNiO6,spaceGroup:P2_1/c,id:mp-567205} |
| RD_480504023972_000 | computation | Reference Data From Materials Project: {formula:La(FeSi)2,spaceGroup:I4/mmm,id:mp-4088} |
| RD_480504570989_000 | computation | Reference Data From Materials Project: {formula:NdSnAu,spaceGroup:P6_3mc,id:mp-5646} |
| RD_480525159217_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_480566357043_000 | computation | Reference Data From Materials Project: {formula:Li2V(Si2O5)3,spaceGroup:Imma,id:mp-775339} |
| RD_480578833695_000 | computation | Reference Data From Materials Project: {formula:Ti2N,spaceGroup:I4_1/amd,id:mp-7790} |
| RD_480584140781_000 | computation | Reference Data From Materials Project: {formula:Tb3KF12,spaceGroup:I4/m,id:mp-29788} |
| RD_480593406075_000 | computation | Reference Data From Materials Project: {formula:MnFe2Si,spaceGroup:Fm-3m,id:mp-5529} |
| RD_480605593738_000 | computation | Reference Data From Materials Project: {formula:Hf2TcRu,spaceGroup:Fm-3m,id:mp-867327} |
| RD_480620763250_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_480629640768_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-849488} |
| RD_480630222829_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10ClO8,spaceGroup:C2/c,id:mp-695927} |
| RD_480631328187_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_480646192105_000 | computation | Reference Data From Materials Project: {formula:Na3LaTi2Nb2O12,spaceGroup:P2/c,id:mp-695512} |
| RD_480651357354_000 | computation | Reference Data From Materials Project: {formula:SbH12C4NF4,spaceGroup:P2_1/c,id:mp-600218} |
| RD_480654372196_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:P2_1/c,id:mp-31788} |
| RD_480655728225_000 | computation | MgO in AFLOW crystal prototype AB_oI32_72_2j_2j (metal-oxide; Mg1O1, ICSD #181462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_480660910873_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pc,id:mp-868341} |
| RD_480667609898_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_480682003946_000 | computation | Reference Data From Materials Project: {formula:MnV4CrO12,spaceGroup:C2,id:mp-771677} |
| RD_480689436592_000 | computation | Reference Data From Materials Project: {formula:Ce20Mg19Zn81,spaceGroup:F-43m,id:mp-569703} |
| RD_480714502285_000 | computation | Reference Data From Materials Project: {formula:LiTmTl2,spaceGroup:Fm-3m,id:mp-861969} |
| RD_480718832629_000 | computation | Reference Data From Materials Project: {formula:Nb2Tl3CuSe12,spaceGroup:P2_1/c,id:mp-570757} |
| RD_480734283701_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3Si3O10,spaceGroup:C2/c,id:mp-767709} |
| RD_480738985990_000 | computation | Reference Data From Materials Project: {formula:Li5MnO5,spaceGroup:C2/m,id:mp-770101} |
| RD_480771662077_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(Si2O5)2,spaceGroup:P2_1/m,id:mp-762395} |
| RD_480773541077_000 | computation | Reference Data From Materials Project: {formula:Sm2Cu4Sn5,spaceGroup:I4mm,id:mp-570702} |
| RD_480786190832_000 | computation | Reference Data From Materials Project: {formula:GeCl4,spaceGroup:P2_1/c,id:mp-30086} |
| RD_480794195614_000 | computation | Reference Data From Materials Project: {formula:Si3Mo5,spaceGroup:I4/mcm,id:mp-1332} |
| RD_480798237089_000 | computation | Reference Data From Materials Project: {formula:Fe2PO4F,spaceGroup:C2/c,id:mp-540870} |
| RD_480809081839_000 | computation | Reference Data From Materials Project: {formula:Ce3SiPd5,spaceGroup:Imcm,id:mp-30155} |
| RD_480825883598_000 | computation | Reference Data From Materials Project: {formula:YMnO3,spaceGroup:Pbnm,id:mp-25025} |
| RD_480831073998_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3TeO8,spaceGroup:P6_3mc,id:mp-775742} |
| RD_480833455229_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-850077} |
| RD_480844939159_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P-1,id:mp-768417} |
| RD_480846021682_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:P-1,id:mp-770979} |
| RD_480852479619_000 | computation | AlPt in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_480855320226_000 | computation | Reference Data From Materials Project: {formula:CsGa7,spaceGroup:R-3m,id:mp-30574} |
| RD_480860473543_000 | computation | Reference Data From Materials Project: {formula:Er5Si4,spaceGroup:Pnam,id:mp-568446} |
| RD_480863221049_000 | computation | Reference Data From Materials Project: {formula:Li3Mg3Ti6O16,spaceGroup:P2_1,id:mp-773055} |
| RD_480867159769_000 | computation | Reference Data From Materials Project: {formula:Nd3TlN,spaceGroup:Pm-3m,id:mp-22496} |
| RD_480877277289_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pb2_1m,id:mp-674463} |
| RD_480897227157_000 | computation | Reference Data From Materials Project: {formula:Tb2WO6,spaceGroup:C2/c,id:mp-773186} |
| RD_480932672124_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P1,id:mp-765056} |
| RD_480935455290_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_480939826177_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2F7,spaceGroup:P2_12_12_1,id:mp-763803} |
| RD_480941798912_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:P1,id:mp-780555} |
| RD_480951615516_000 | computation | Reference Data From Materials Project: {formula:Sr5B3BrO9,spaceGroup:C222_1,id:mp-560233} |
| RD_480972786868_000 | computation | Reference Data From Materials Project: {formula:U16N25,spaceGroup:R3,id:mp-32742} |
| RD_480982693511_000 | computation | Reference Data From Materials Project: {formula:BaNaZr2F11,spaceGroup:I4_1/a,id:mp-561234} |
| RD_480991294831_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_413174992619_000 and ClusterEnergyAndForces_5atom_Si__TE_413174992619_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_481003022434_000 | computation | Reference Data From Materials Project: {formula:Li9Mn4(BO3)8,spaceGroup:P1,id:mp-765264} |
| RD_481031992256_000 | computation | Reference Data From Materials Project: {formula:Eu2SO2,spaceGroup:P-3m1,id:mp-21071} |
| RD_481046148586_000 | computation | Reference Data From Materials Project: {formula:DyTe3O8,spaceGroup:C2/c,id:mp-756897} |
| RD_481056212823_000 | computation | Reference Data From Materials Project: {formula:Nd2Zr2O7,spaceGroup:Pmmb,id:mp-676311} |
| RD_481061189247_000 | computation | Reference Data From Materials Project: {formula:Li6Mn15O32,spaceGroup:P-1,id:mp-761797} |
| RD_481064294009_000 | computation | Reference Data From Materials Project: {formula:SrFeP(O2F)2,spaceGroup:P2_1/c,id:mp-567011} |
| RD_481071078659_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:P1,id:mp-781127} |
| RD_481081041703_000 | computation | Reference Data From Materials Project: {formula:Be3Fe4Si3SeO12,spaceGroup:P-43n,id:mp-704536} |
| RD_481092236861_000 | computation | Reference Data From Materials Project: {formula:YbMgHg2,spaceGroup:Fm-3m,id:mp-865814} |
| RD_481095824425_000 | computation | Reference Data From Materials Project: {formula:K2Ag6Sn3S10,spaceGroup:Pbna,id:mp-559880} |
| RD_481100361591_000 | computation | Reference Data From Materials Project: {formula:Li2V2OF6,spaceGroup:P1,id:mp-765832} |
| RD_481143404855_000 | computation | Reference Data From Materials Project: {formula:TePb,spaceGroup:Pm-3m,id:mp-20943} |
| RD_481149886141_000 | computation | Reference Data From Materials Project: {formula:Ti4As3,spaceGroup:I-43d,id:mp-567082} |
| RD_481176987967_000 | computation | Reference Data From Materials Project: {formula:Ba(CO)4,spaceGroup:I4/mcm,id:mp-30237} |
| RD_481182033574_000 | computation | Reference Data From Materials Project: {formula:CaMgAsO4F,spaceGroup:C2/c,id:mp-7035} |
| RD_481182666816_000 | computation | Reference Data From Materials Project: {formula:BaSm2CoO5,spaceGroup:Immm,id:mp-19248} |
| RD_481184065744_000 | computation | Reference Data From Materials Project: {formula:Ba4Os6ClO18,spaceGroup:I23,id:mp-561099} |
| RD_481191144125_000 | computation | Reference Data From Materials Project: {formula:Cu17Se10,spaceGroup:Cm,id:mp-684605} |
| RD_481201003942_000 | computation | Reference Data From Materials Project: {formula:Ti16CuS32,spaceGroup:R3m,id:mp-767157} |
| RD_481208351531_000 | computation | Reference Data From Materials Project: {formula:In6TeO12,spaceGroup:R-3,id:mp-22189} |
| RD_481213036927_000 | computation | Reference Data From Materials Project: {formula:Cu2BH5O6,spaceGroup:Pmcn,id:mp-558794} |
| RD_481222251780_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2,spaceGroup:P-3m1,id:mp-775036} |
| RD_481229319170_000 | computation | MoS in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_481231664061_000 | computation | Reference Data From Materials Project: {formula:Na2Pd(NO2)4,spaceGroup:Pc2_1n,id:mp-558335} |
| RD_481235881219_000 | computation | Reference Data From Materials Project: {formula:Er(CuGe)2,spaceGroup:I4/mmm,id:mp-5083} |
| RD_481252580451_000 | computation | Reference Data From Materials Project: {formula:YFe5,spaceGroup:P6/mmm,id:mp-11385} |
| RD_481258876703_000 | computation | Reference Data From Materials Project: {formula:K2B4O7,spaceGroup:P-1,id:mp-17166} |
| RD_481279455439_000 | computation | Reference Data From Materials Project: {formula:HoAgSe2,spaceGroup:Cm,id:mp-675376} |
| RD_481315051209_000 | computation | Reference Data From Materials Project: {formula:Sm2Tl,spaceGroup:P6_3/mmc,id:mp-319} |
| RD_481315574467_000 | computation | Reference Data From Materials Project: {formula:Tc3Pd,spaceGroup:P6_3/mmc,id:mp-861610} |
| RD_481330239909_000 | computation | Reference Data From Materials Project: {formula:HgB(CN)4,spaceGroup:Pcmb,id:mp-669526} |
| RD_481341698835_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_481362085161_000 | computation | Reference Data From Materials Project: {formula:Li2NiSnO4,spaceGroup:I-4m2,id:mp-773418} |
| RD_481386473252_000 | computation | Reference Data From Materials Project: {formula:Ca(ClO3)2,spaceGroup:P2_1/c,id:mp-768870} |
| RD_481388485065_000 | computation | Reference Data From Materials Project: {formula:BaBrCl,spaceGroup:Pmnb,id:mp-28049} |
| RD_481391374769_000 | computation | Reference Data From Materials Project: {formula:LiBeH5(NF2)2,spaceGroup:Pna2_1,id:mp-721303} |
| RD_481392887424_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Co,spaceGroup:P-62m,id:mp-12760} |
| RD_481400714758_000 | computation | Reference Data From Materials Project: {formula:CuH12N2(Cl2O)2,spaceGroup:P4_2/mnm,id:mp-721415} |
| RD_481407816011_000 | computation | Reference Data From Materials Project: {formula:TlCdRh2,spaceGroup:Fm-3m,id:mp-866188} |
| RD_481410790377_000 | computation | Reference Data From Materials Project: {formula:GaN,spaceGroup:Fm-3m,id:mp-2853} |
| RD_481430969133_000 | computation | Reference Data From Materials Project: {formula:SbAs3(S2F3)2,spaceGroup:Pcmb,id:mp-560107} |
| RD_481434238830_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3OF8,spaceGroup:Cm,id:mp-853249} |
| RD_481435244054_000 | computation | Reference Data From Materials Project: {formula:MgZrIr2,spaceGroup:Fm-3m,id:mp-864921} |
| RD_481440002235_000 | computation | Reference Data From Materials Project: {formula:CrH15S2O15,spaceGroup:P2_1/c,id:mp-744264} |
| RD_481459392284_000 | computation | Reference Data From Materials Project: {formula:YGeAu,spaceGroup:P6_3mc,id:mp-10098} |
| RD_481470509569_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:I4/mmm,id:mp-166} |
| RD_481477226193_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-777708} |
| RD_481478697765_000 | computation | Reference Data From Materials Project: {formula:Sr3(SnIr)4,spaceGroup:I-43m,id:mp-22418} |
| RD_481480653942_000 | computation | Reference Data From Materials Project: {formula:H18RuN5(ClO)2,spaceGroup:P2_1/c,id:mp-720397} |
| RD_481487594316_000 | computation | Reference Data From Materials Project: {formula:He,spaceGroup:Im-3m,id:mp-23158} |
| RD_481525185043_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Ni2Sn3O16,spaceGroup:Cm,id:mp-775680} |
| RD_481527195391_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:P6_3/mcm,id:mp-17171} |
| RD_481534859681_000 | computation | Reference Data From Materials Project: {formula:SnP2(Cl5O)2,spaceGroup:Pmnn,id:mp-559064} |
| RD_481540960481_000 | computation | Reference Data From Materials Project: {formula:Pr6Fe13Ag,spaceGroup:I4/mcm,id:mp-3868} |
| RD_481558321906_000 | computation | Reference Data From Materials Project: {formula:Ag7PSe6,spaceGroup:P2_13,id:mp-8594} |
| RD_481598935800_000 | computation | Reference Data From Materials Project: {formula:Ta2Tl2P7HO24,spaceGroup:P2_1/m,id:mp-758895} |
| RD_481663751028_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_481665826343_000 | computation | Reference Data From Materials Project: {formula:Sr4NbAlO8,spaceGroup:P2_1/c,id:mp-558114} |
| RD_481677104674_000 | computation | Reference Data From Materials Project: {formula:UAg2(SeO4)2,spaceGroup:P2_1/c,id:mp-558289} |
| RD_481680059969_000 | computation | Reference Data From Materials Project: {formula:DyCd2,spaceGroup:P6/mmm,id:mp-11294} |
| RD_481697689214_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:C2,id:mp-32338} |
| RD_481733171443_000 | computation | Reference Data From Materials Project: {formula:Te3WICl6,spaceGroup:P2_1/c,id:mp-617352} |
| RD_481747359403_000 | computation | Reference Data From Materials Project: {formula:TePt,spaceGroup:P6_3/mmc,id:mp-571512} |
| RD_481767014026_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-778755} |
| RD_481772643903_000 | computation | Reference Data From Materials Project: {formula:K3NaP4(H2O7)2,spaceGroup:C2/c,id:mp-720379} |
| RD_481772778165_000 | computation | Reference Data From Materials Project: {formula:CeNiSnH,spaceGroup:Pnam,id:mp-643790} |
| RD_481800860162_000 | computation | Reference Data From Materials Project: {formula:MnP3H12NO7,spaceGroup:P2_1/c,id:mp-578744} |
| RD_481815422504_000 | computation | Reference Data From Materials Project: {formula:H5N2Cl,spaceGroup:F2dd,id:mp-644118} |
| RD_481840780104_000 | computation | Reference Data From Materials Project: {formula:LiCd2Ag,spaceGroup:Fm-3m,id:mp-867204} |
| RD_481848153026_000 | computation | Reference Data From Materials Project: {formula:Li8MnCr3O12,spaceGroup:P1,id:mp-766919} |
| RD_481855599865_000 | computation | Reference Data From Materials Project: {formula:LiAl5O8,spaceGroup:P4_332,id:mp-530399} |
| RD_481858684421_000 | computation | Reference Data From Materials Project: {formula:Ba(GeRh)2,spaceGroup:I4/mmm,id:mp-10698} |
| RD_481872200033_000 | computation | Reference Data From Materials Project: {formula:NaV2(PO4)3,spaceGroup:P2_1/c,id:mp-764171} |
| RD_481885596272_000 | computation | Reference Data From Materials Project: {formula:SmCo9Si4,spaceGroup:I4/mcm,id:mp-567852} |
| RD_481890632896_000 | computation | InN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_481903744898_000 | computation | Reference Data From Materials Project: {formula:Ti5Nb(PO4)6,spaceGroup:R3,id:mp-774258} |
| RD_481924354144_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_481963818794_000 | computation | Reference Data From Materials Project: {formula:VPO4,spaceGroup:R-3c,id:mp-868651} |
| RD_481965503756_000 | computation | Reference Data From Materials Project: {formula:Rb6AlSb3,spaceGroup:P2_1/m,id:mp-9698} |
| RD_481991713858_000 | computation | Reference Data From Materials Project: {formula:Na2SrVP2O9,spaceGroup:Pmcn,id:mp-565217} |
| RD_482018174378_000 | computation | Reference Data From Materials Project: {formula:Cr3O8,spaceGroup:C2/m,id:mp-561779} |
| RD_482042476483_000 | computation | Reference Data From Materials Project: {formula:Ni2Hg2SF6,spaceGroup:Fd-3m,id:mp-559259} |
| RD_482045201253_000 | computation | Reference Data From Materials Project: {formula:ErAsO4,spaceGroup:I4_1/amd,id:mp-772156} |
| RD_482067676051_000 | computation | Reference Data From Materials Project: {formula:PH6CNO3,spaceGroup:P2_1/c,id:mp-554756} |
| RD_482075656764_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:P2_1/m,id:mp-625055} |
| RD_482080006244_000 | computation | Reference Data From Materials Project: {formula:Sr4PtO6,spaceGroup:R-3c,id:mp-4598} |
| RD_482080895950_000 | computation | Reference Data From Materials Project: {formula:TaS2,spaceGroup:Fm2m,id:mp-1411} |
| RD_482084435722_000 | computation | Reference Data From Materials Project: {formula:K2MnF6,spaceGroup:P6_3mc,id:mp-560127} |
| RD_482100799510_000 | computation | HMg in AFLOW crystal prototype A2B_oP12_62_2c_c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_482119271271_000 | computation | Reference Data From Materials Project: {formula:BaLaMnMoO6,spaceGroup:F-43m,id:mp-40356} |
| RD_482128111479_000 | computation | Reference Data From Materials Project: {formula:LaVO4,spaceGroup:P2_1/c,id:mp-18989} |
| RD_482128595178_000 | computation | Reference Data From Materials Project: {formula:LiY(PO3)4,spaceGroup:C2/c,id:mp-556861} |
| RD_482131458956_000 | computation | Reference Data From Materials Project: {formula:VB,spaceGroup:Cmcm,id:mp-9973} |
| RD_482156672912_000 | computation | Reference Data From Materials Project: {formula:TmMn6(GaSn2)2,spaceGroup:P6/mmm,id:mp-6072} |
| RD_482159914558_000 | computation | Reference Data From Materials Project: {formula:V4Si4O13,spaceGroup:P-1,id:mp-768099} |
| RD_482167336171_000 | computation | Reference Data From Materials Project: {formula:Ba9LiSi10C(ClO4)7,spaceGroup:Pnmm,id:mp-559419} |
| RD_482168190870_000 | computation | Reference Data From Materials Project: {formula:CeCd,spaceGroup:P4/mmm,id:mp-11291} |
| RD_482173042151_000 | computation | Reference Data From Materials Project: {formula:V3Cr2Sn(PO4)6,spaceGroup:R3,id:mp-853183} |
| RD_482178399382_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_482186196100_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_482199491462_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:Pbam,id:mp-777807} |
| RD_482226175846_000 | computation | Reference Data From Materials Project: {formula:Pm2O3,spaceGroup:Ia3,id:mp-553921} |
| RD_482236946064_000 | computation | Reference Data From Materials Project: {formula:Y5(Si7Os2)2,spaceGroup:P2_1/c,id:mp-14686} |
| RD_482254369582_000 | computation | Reference Data From Materials Project: {formula:Co(CO3)2,spaceGroup:P2_1/c,id:mp-762909} |
| RD_482260006452_000 | computation | Reference Data From Materials Project: {formula:Li2O2,spaceGroup:P6_3/mmc,id:mp-841} |
| RD_482267105753_000 | computation | Reference Data From Materials Project: {formula:GdCo3B2,spaceGroup:P6/mmm,id:mp-21252} |
| RD_482270585881_000 | computation | Reference Data From Materials Project: {formula:Ba4Pr7Si12BN27,spaceGroup:P-6,id:mp-695596} |
| RD_482271874122_000 | computation | Reference Data From Materials Project: {formula:Co2C2O7,spaceGroup:P321,id:mp-763662} |
| RD_482279284533_000 | computation | Reference Data From Materials Project: {formula:PrCo5,spaceGroup:P6/mmm,id:mp-2837} |
| RD_482284309803_000 | computation | Reference Data From Materials Project: {formula:Na6NiO4,spaceGroup:P6_3mc,id:mp-779898} |
| RD_482297420061_000 | computation | Reference Data From Materials Project: {formula:Mn(ReO4)2,spaceGroup:P-3,id:mp-627380} |
| RD_482298337311_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:P2_1/m,id:mp-775907} |
| RD_482311783673_000 | computation | Reference Data From Materials Project: {formula:LiGa,spaceGroup:Fd-3m,id:mp-1307} |
| RD_482317025204_000 | computation | Reference Data From Materials Project: {formula:Cr2WO6,spaceGroup:P4_2/mnm,id:mp-24898} |
| RD_482317949285_000 | computation | Reference Data From Materials Project: {formula:Ca2Th(Si2O5)4,spaceGroup:I422,id:mp-555528} |
| RD_482325963443_000 | computation | Reference Data From Materials Project: {formula:HoP,spaceGroup:Fm-3m,id:mp-744} |
| RD_482326232167_000 | computation | Reference Data From Materials Project: {formula:Yb3GaC,spaceGroup:Pm-3m,id:mp-21206} |
| RD_482332101233_000 | computation | Reference Data From Materials Project: {formula:Li3BiS3,spaceGroup:P-1,id:mp-766409} |
| RD_482337534717_000 | computation | Reference Data From Materials Project: {formula:EuSnO3,spaceGroup:Pm-3m,id:mp-862606} |
| RD_482367213504_000 | computation | Reference Data From Materials Project: {formula:HoSbPt,spaceGroup:F-43m,id:mp-16376} |
| RD_482380842796_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Co3(SnO8)2,spaceGroup:Cm,id:mp-777668} |
| RD_482392190503_000 | computation | Reference Data From Materials Project: {formula:BaSi6N8O,spaceGroup:I2mm,id:mp-557414} |
| RD_482412019787_000 | computation | Reference Data From Materials Project: {formula:TmSi3Rh5,spaceGroup:P6_3/m,id:mp-15308} |
| RD_482419692032_000 | computation | La in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_482442283901_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_482460035259_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_482460240103_000 | computation | Reference Data From Materials Project: {formula:MgC2S2(OF3)2,spaceGroup:P-1,id:mp-684804} |
| RD_482467621728_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P6_322,id:mp-568607} |
| RD_482494543721_000 | computation | Reference Data From Materials Project: {formula:H8W3Se(NO6)2,spaceGroup:P6_3,id:mp-633143} |
| RD_482513148273_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(CoO3)2,spaceGroup:Ccme,id:mp-761651} |
| RD_482517181268_000 | computation | Reference Data From Materials Project: {formula:LiC,spaceGroup:Immm,id:mp-1378} |
| RD_482518198773_000 | computation | Reference Data From Materials Project: {formula:VBr2O,spaceGroup:Immm,id:mp-32450} |
| RD_482524885821_000 | computation | Reference Data From Materials Project: {formula:Er(SiPt)2,spaceGroup:I4/mmm,id:mp-7107} |
| RD_482537369741_000 | computation | Reference Data From Materials Project: {formula:MnAlRu2,spaceGroup:Fm-3m,id:mp-864980} |
| RD_482545709903_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_482551429924_000 | computation | Reference Data From Materials Project: {formula:LiLuAu2,spaceGroup:Fm-3m,id:mp-867903} |
| RD_482552258665_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-850166} |
| RD_482553236444_000 | computation | Reference Data From Materials Project: {formula:DySn3,spaceGroup:Pm-3m,id:mp-570860} |
| RD_482553500672_000 | computation | Reference Data From Materials Project: {formula:Mg(InTe2)2,spaceGroup:I-42m,id:mp-35777} |
| RD_482580840683_000 | computation | Reference Data From Materials Project: {formula:Zr(TiH2)2,spaceGroup:Fd-3m,id:mp-690799} |
| RD_482587227119_000 | computation | Reference Data From Materials Project: {formula:CsLu(NbCl3)6,spaceGroup:P-31c,id:mp-570921} |
| RD_482590062431_000 | computation | Reference Data From Materials Project: {formula:Sr3Li4(GeN3)2,spaceGroup:C2/m,id:mp-567371} |
| RD_482595058264_000 | computation | Reference Data From Materials Project: {formula:Li6VFe3(PO4)6,spaceGroup:P1,id:mp-761511} |
| RD_482603782426_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_482628663788_000 | computation | Reference Data From Materials Project: {formula:CoSO4,spaceGroup:Ccmm,id:mp-19198} |
| RD_482650090202_000 | computation | Reference Data From Materials Project: {formula:Y6AgTe2,spaceGroup:Pmcn,id:mp-642238} |
| RD_482660787315_000 | computation | Reference Data From Materials Project: {formula:Li3Al2VO6,spaceGroup:P-1,id:mp-769738} |
| RD_482662666840_000 | computation | Reference Data From Materials Project: {formula:Rb6Sn2S7,spaceGroup:P2_12_12_1,id:mp-29705} |
| RD_482692513329_000 | computation | Reference Data From Materials Project: {formula:NdNiC2,spaceGroup:C2mm,id:mp-5383} |
| RD_482702442469_000 | computation | Reference Data From Materials Project: {formula:Cs2Na3TlO4,spaceGroup:P2_1/c,id:mp-562541} |
| RD_482719722350_000 | computation | Reference Data From Materials Project: {formula:Ta2Pb2O7,spaceGroup:Fd-3m,id:mp-755731} |
| RD_482733540991_000 | computation | Reference Data From Materials Project: {formula:SnSe,spaceGroup:Pmcn,id:mp-691} |
| RD_482738860021_000 | computation | Reference Data From Materials Project: {formula:CoP4(H5O8)2,spaceGroup:P-1,id:mp-743783} |
| RD_482742129763_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1nb,id:mp-762160} |
| RD_482745434705_000 | computation | Reference Data From Materials Project: {formula:Mo(PO3)4,spaceGroup:P2_1/c,id:mp-705035} |
| RD_482765038547_000 | computation | Reference Data From Materials Project: {formula:FeSi2,spaceGroup:P4/mmm,id:mp-20738} |
| RD_482773458385_000 | computation | Reference Data From Materials Project: {formula:GdCdAu2,spaceGroup:Fm-3m,id:mp-866167} |
| RD_482782612506_000 | computation | Reference Data From Materials Project: {formula:TiP4H8N2O13,spaceGroup:P-1,id:mp-603612} |
| RD_482786650981_000 | computation | Reference Data From Materials Project: {formula:ZrPb2F8,spaceGroup:Pmnb,id:mp-541593} |
| RD_482787289609_000 | computation | Reference Data From Materials Project: {formula:Cs2PtCl6,spaceGroup:Fm-3m,id:mp-23406} |
| RD_482787979006_000 | computation | Reference Data From Materials Project: {formula:Pr3Se4,spaceGroup:I-43d,id:mp-722} |
| RD_482790835149_000 | computation | Reference Data From Materials Project: {formula:ZnFeSb,spaceGroup:F-43m,id:mp-20768} |
| RD_482797104776_000 | computation | Reference Data From Materials Project: {formula:HgTe(H2O3)2,spaceGroup:Pc2_1n,id:mp-605347} |
| RD_482803066957_000 | computation | Reference Data From Materials Project: {formula:VSnPd,spaceGroup:F-43m,id:mp-961664} |
| RD_482805841300_000 | computation | Reference Data From Materials Project: {formula:NaMnO4,spaceGroup:P2_1/c,id:mp-765753} |
| RD_482808451298_000 | computation | Reference Data From Materials Project: {formula:PrFeO3,spaceGroup:Pbnm,id:mp-24995} |
| RD_482842333335_000 | computation | Reference Data From Materials Project: {formula:Fe(BO2)2,spaceGroup:P2_1/c,id:mp-566036} |
| RD_482853107084_000 | computation | Reference Data From Materials Project: {formula:ScAlAg2,spaceGroup:Fm-3m,id:mp-31169} |
| RD_482860975711_000 | computation | Reference Data From Materials Project: {formula:Mg15Si2Ir5,spaceGroup:P4_2/n,id:mp-568029} |
| RD_482866809641_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-849383} |
| RD_482872384557_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-764014} |
| RD_482912310794_000 | computation | Reference Data From Materials Project: {formula:Eu2GeSe4,spaceGroup:P2_1/m,id:mp-505740} |
| RD_482933801677_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2O5F2,spaceGroup:P-1,id:mp-767601} |
| RD_482935935127_000 | computation | NO in AFLOW crystal prototype A2B_cP12_205_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_482945720710_000 | computation | Reference Data From Materials Project: {formula:Pr2B3Cl,spaceGroup:P6_3/mmc,id:mp-567730} |
| RD_482952400202_000 | computation | Reference Data From Materials Project: {formula:Sr3La4O9,spaceGroup:Cc,id:mp-757624} |
| RD_482979465782_000 | computation | Reference Data From Materials Project: {formula:RbNO3,spaceGroup:P3_1,id:mp-5073} |
| RD_483015484954_000 | computation | Reference Data From Materials Project: {formula:Cd3AsI3,spaceGroup:Pm,id:mp-676464} |
| RD_483017391474_000 | computation | Reference Data From Materials Project: {formula:BaY6Si3B6(O12F)2,spaceGroup:P3m1,id:mp-554918} |
| RD_483039591395_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779234} |
| RD_483041188515_000 | computation | Reference Data From Materials Project: {formula:Al3Pb5F19,spaceGroup:I4/m,id:mp-558775} |
| RD_483076076385_000 | computation | FeP in AFLOW crystal prototype AB_oP8_62_c_c (Westerveldite/eta-NiSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_483119103930_000 | computation | LiS in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_483135643030_000 | computation | Reference Data From Materials Project: {formula:Cd4P2Cl3,spaceGroup:Pa3,id:mp-29746} |
| RD_483158089226_000 | computation | Reference Data From Materials Project: {formula:Th6Mn23,spaceGroup:Fm-3m,id:mp-31222} |
| RD_483160756544_000 | computation | Reference Data From Materials Project: {formula:LiMg2Mn3O8,spaceGroup:R3m,id:mp-771684} |
| RD_483173548557_000 | computation | Reference Data From Materials Project: {formula:SrNbO3,spaceGroup:Pnam,id:mp-10339} |
| RD_483182158958_000 | computation | Reference Data From Materials Project: {formula:CaCd,spaceGroup:Pm-3m,id:mp-1073} |
| RD_483184088422_000 | computation | Reference Data From Materials Project: {formula:CeSnPt,spaceGroup:Pmnb,id:mp-20834} |
| RD_483206839451_000 | computation | Reference Data From Materials Project: {formula:LiMg9B20,spaceGroup:P-1,id:mp-35040} |
| RD_483209322568_000 | computation | Reference Data From Materials Project: {formula:NaTiSe4,spaceGroup:P2_1/c,id:mp-28566} |
| RD_483218359359_000 | computation | Reference Data From Materials Project: {formula:Si3Os2,spaceGroup:Pnab,id:mp-16608} |
| RD_483223945949_000 | computation | Reference Data From Materials Project: {formula:YScO3,spaceGroup:P6_3cm,id:mp-769007} |
| RD_483244568883_000 | computation | Reference Data From Materials Project: {formula:Hf5CuPb3,spaceGroup:P6_3/mcm,id:mp-607409} |
| RD_483245943636_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P6_3mc,id:mp-570054} |
| RD_483262110549_000 | computation | Reference Data From Materials Project: {formula:CsHoO2,spaceGroup:P6_3/mmc,id:mp-754154} |
| RD_483269126942_000 | computation | Reference Data From Materials Project: {formula:Zr3SO9,spaceGroup:P-3,id:mp-28620} |
| RD_483276443286_000 | computation | Reference Data From Materials Project: {formula:Li2NiSn(PO4)2,spaceGroup:P2_1/m,id:mp-773195} |
| RD_483303238109_000 | computation | Reference Data From Materials Project: {formula:Dy5AgS8,spaceGroup:I-4,id:mp-35512} |
| RD_483307272740_000 | computation | Reference Data From Materials Project: {formula:Sr9TmV7O28,spaceGroup:R3c,id:mp-565570} |
| RD_483321905422_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764626} |
| RD_483328840261_000 | computation | Reference Data From Materials Project: {formula:Li6VNi3(PO4)6,spaceGroup:P1,id:mp-762748} |
| RD_483330079278_000 | computation | Reference Data From Materials Project: {formula:Li3VO3F,spaceGroup:C2/c,id:mp-764730} |
| RD_483364460748_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_058727825087_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_058727825087_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_483377227874_000 | computation | Reference Data From Materials Project: {formula:Fe(CoO3)2,spaceGroup:C2/m,id:mp-761530} |
| RD_483400847706_000 | computation | Reference Data From Materials Project: {formula:KBa2Re,spaceGroup:F-43m,id:mp-631513} |
| RD_483421214877_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:C2/c,id:mp-779086} |
| RD_483435868971_000 | computation | Reference Data From Materials Project: {formula:RbZnB(PO4)2,spaceGroup:P-1,id:mp-557658} |
| RD_483446601156_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P2_13,id:mp-8351} |
| RD_483453751298_000 | computation | Reference Data From Materials Project: {formula:Np(SiCu)2,spaceGroup:I4/mmm,id:mp-567271} |
| RD_483466667697_000 | computation | Reference Data From Materials Project: {formula:Re3(TeI)7,spaceGroup:P-1,id:mp-28464} |
| RD_483468346968_000 | computation | Reference Data From Materials Project: {formula:Sr3(AsO4)2,spaceGroup:P2_1/c,id:mp-771256} |
| RD_483468526294_000 | computation | Reference Data From Materials Project: {formula:CsCrH18N6(ClO2)4,spaceGroup:R-3,id:mp-25511} |
| RD_483469413644_000 | computation | Reference Data From Materials Project: {formula:TbNi,spaceGroup:Pmcn,id:mp-672240} |
| RD_483474843199_000 | computation | Reference Data From Materials Project: {formula:PrBO3,spaceGroup:Pnma,id:mp-861504} |
| RD_483476014297_000 | computation | Reference Data From Materials Project: {formula:TiAl2,spaceGroup:I4_1/amd,id:mp-567705} |
| RD_483476866351_000 | computation | Reference Data From Materials Project: {formula:Ba2TaBiO6,spaceGroup:C2/m,id:mp-545544} |
| RD_483486976172_000 | computation | Reference Data From Materials Project: {formula:Mg(HO)2,spaceGroup:P-3m1,id:mp-30247} |
| RD_483502590592_000 | computation | Reference Data From Materials Project: {formula:SnIrSe2,spaceGroup:F-43m,id:mp-631308} |
| RD_483538935282_000 | computation | Reference Data From Materials Project: {formula:YbN,spaceGroup:Fm-3m,id:mp-1066} |
| RD_483553163090_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:Pbcn,id:mp-766348} |
| RD_483570118552_000 | computation | Reference Data From Materials Project: {formula:Li2Ni2(SO4)3,spaceGroup:Pbca,id:mp-764857} |
| RD_483599284589_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P1,id:mp-850876} |
| RD_483621541235_000 | computation | Reference Data From Materials Project: {formula:DySe,spaceGroup:Fm-3m,id:mp-814} |
| RD_483634121396_000 | computation | Reference Data From Materials Project: {formula:Na3As,spaceGroup:P6_3cm,id:mp-655} |
| RD_483635783765_000 | computation | Reference Data From Materials Project: {formula:Be2CuIr,spaceGroup:Fm-3m,id:mp-867273} |
| RD_483642251205_000 | computation | Reference Data From Materials Project: {formula:Mg(GaO2)2,spaceGroup:Imma,id:mp-38951} |
| RD_483646076336_000 | computation | Reference Data From Materials Project: {formula:Sr2FeMoO6,spaceGroup:Fm-3m,id:mp-19127} |
| RD_483655926502_000 | computation | Reference Data From Materials Project: {formula:Li10BrN3,spaceGroup:P-6m2,id:mp-28989} |
| RD_483656164516_000 | computation | Reference Data From Materials Project: {formula:Li4ZrF8,spaceGroup:Pbnm,id:mp-9308} |
| RD_483659993759_000 | computation | Reference Data From Materials Project: {formula:Li2CuF4,spaceGroup:I4_1/amd,id:mp-757235} |
| RD_483662532066_000 | computation | Reference Data From Materials Project: {formula:Mo3Ir,spaceGroup:Pm-3n,id:mp-1120} |
| RD_483668503113_000 | computation | Reference Data From Materials Project: {formula:Yb2AgRh,spaceGroup:Fm-3m,id:mp-866206} |
| RD_483684501196_000 | computation | Reference Data From Materials Project: {formula:Sr8Tl3Cr(CuO5)4,spaceGroup:Cmmm,id:mp-565938} |
| RD_483691592204_000 | computation | Reference Data From Materials Project: {formula:Mn5C2,spaceGroup:C2/c,id:mp-22749} |
| RD_483696648783_000 | computation | Reference Data From Materials Project: {formula:IF7,spaceGroup:Cc2e,id:mp-27988} |
| RD_483697006166_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_483704222985_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:P1,id:mp-778922} |
| RD_483712063274_000 | computation | Reference Data From Materials Project: {formula:NaV2P2(H4O7)2,spaceGroup:P-1,id:mp-746817} |
| RD_483717745736_000 | computation | Reference Data From Materials Project: {formula:AlFeCo2,spaceGroup:Fm-3m,id:mp-10884} |
| RD_483728419417_000 | computation | Reference Data From Materials Project: {formula:SrNd3AlCuO8,spaceGroup:P1,id:mp-674897} |
| RD_483744137581_000 | computation | Reference Data From Materials Project: {formula:LiHoSe2,spaceGroup:R-3m,id:mp-15796} |
| RD_483758255193_000 | computation | Reference Data From Materials Project: {formula:TmFeO3,spaceGroup:P6_3cm,id:mp-566279} |
| RD_483764379146_000 | computation | Reference Data From Materials Project: {formula:FeSiRu2,spaceGroup:Fm-3m,id:mp-3464} |
| RD_483784161459_000 | computation | Reference Data From Materials Project: {formula:CrP2S7,spaceGroup:C2,id:mp-768680} |
| RD_483788471500_000 | computation | Reference Data From Materials Project: {formula:Sr2Fe2H2OF10,spaceGroup:Cmce,id:mp-745166} |
| RD_483799572808_000 | computation | Reference Data From Materials Project: {formula:SnHgF6,spaceGroup:R-3,id:mp-36508} |
| RD_483800935139_000 | computation | Reference Data From Materials Project: {formula:ZnP3H12NO13,spaceGroup:P-1,id:mp-695873} |
| RD_483802851527_000 | computation | Reference Data From Materials Project: {formula:Na3(CoO2)2,spaceGroup:Cmcm,id:mp-849653} |
| RD_483816239847_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-780512} |
| RD_483820750231_000 | computation | Reference Data From Materials Project: {formula:K2O,spaceGroup:P4_2/nmc,id:mp-776104} |
| RD_483835358516_000 | computation | Reference Data From Materials Project: {formula:Fe6OF11,spaceGroup:Cm,id:mp-781783} |
| RD_483841705817_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2S3,spaceGroup:C2/c,id:mp-768361} |
| RD_483842547548_000 | computation | Reference Data From Materials Project: {formula:Zr3(Cu2Ge)2,spaceGroup:P-62m,id:mp-15985} |
| RD_483848237979_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-771292} |
| RD_483849594804_000 | computation | Reference Data From Materials Project: {formula:Ca4Mg4Fe3H22,spaceGroup:P-43m,id:mp-644264} |
| RD_483856454852_000 | computation | Reference Data From Materials Project: {formula:LiSn4(PO4)3,spaceGroup:P6_3,id:mp-673101} |
| RD_483871162519_000 | computation | Reference Data From Materials Project: {formula:Zn(RhO2)2,spaceGroup:Fd-3m,id:mp-5146} |
| RD_483885887102_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-776259} |
| RD_483887521252_000 | computation | Reference Data From Materials Project: {formula:NbRu3C,spaceGroup:Pm-3m,id:mp-22351} |
| RD_483895015245_000 | computation | Reference Data From Materials Project: {formula:Mg5Al34O56,spaceGroup:Cm,id:mp-530754} |
| RD_483897628396_000 | computation | Reference Data From Materials Project: {formula:Li2MnOF3,spaceGroup:P4_1,id:mp-767095} |
| RD_483897901798_000 | computation | Reference Data From Materials Project: {formula:Zr,spaceGroup:Im-3m,id:mp-41} |